CAS 39742-60-4

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Also known as: 39742-60-4, 1-phenethylpiperidin-4-one, 1-(2-phenylethyl)piperidin-4-one, N-(2-phenylethyl)-4-piperidone, 1-(2-phenethyl)-4-piperidone, N-phenethyl-4-piperidinone

Molecular Formula

C₁₃H₁₇NO

Molecular Weight

203.28 g/mol

InChI Key

YDJXNYNKKXZBMP-UHFFFAOYSA-N

FDA UNII

CIS0S4O95K

1 2D Structure

CAS 39742-60-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-phenylethyl)piperidin-4-one

2.1.2 InChI

InChI=1S/C13H17NO/c15-13-7-10-14(11-8-13)9-6-12-4-2-1-3-5-12/h1-5H,6-11H2

2.1.3 InChI Key

YDJXNYNKKXZBMP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1=O)CCC2=CC=CC=C2

2.2 Other Identifiers

2.2.1 UNII

CIS0S4O95K

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 39742-60-4

2. 1-phenethylpiperidin-4-one

3. 1-(2-phenylethyl)piperidin-4-one

4. N-(2-phenylethyl)-4-piperidone

5. 1-(2-phenethyl)-4-piperidone

6. N-phenethyl-4-piperidinone

7. 4-piperidinone, 1-(2-phenylethyl)-

8. N-phenethyl-4-piperidone

9. 1-(2-phenylethyl)-4-piperidone

10. 4-piperidone, 1-phenethyl-

11. 1-(2-phenylethyl)-4-piperidinone

12. Nsc 74494

13. N-phenethylpiperidin-4-one

14. Cis0s4o95k

15. Nsc-74494

16. 1-(beta-phenethyl)-4-piperidone

17. 1-(beta-phenethyl)piperidone

18. Einecs 254-613-5

19. Unii-cis0s4o95k

20. Brn 0130302

21. N-(2-phenethyl)-4-piperidone

22. Nsc74494

23. Mfcd00006193

24. Phenethylpiperidin-4-one

25. 1-phenylethyl-4-piperidone

26. 1-phenethyl-4-piperidinone

27. Oprea1_317085

28. 5-21-06-00425 (beilstein Handbook Reference)

29. Schembl486687

30. 1-(.beta.-phenethyl)piperidone

31. Dtxsid30192826

32. 1-phenethyl-4-piperidone, 98%

33. Hms1614l13

34. N-(2-phenylethyl)-4-piperidinone

35. Zinc119408

36. Act06239

37. Bcp22016

38. 1-(.beta.-phenethyl)-4-piperidone

39. N-(beta-phenylethyl)-4-piperidinone

40. 4-oxo-1-(2-phenyl-ethyl)-piperidine

41. Akos000167639

42. Ac-7234

43. Am85338

44. Cs-w019878

45. Bp-12535

46. J83.625g

47. Db-024415

48. P1107

49. En300-42204

50. Sr-01000504718

51. Q6951396

52. Sr-01000504718-1

53. W-106406

54. F8881-6021

55. Z139294456

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₇NO
Molecular Weight	203.28 g/mol
XLogP3	1.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	203.131014166 g/mol
Monoisotopic Mass	203.131014166 g/mol
Topological Polar Surface Area	20.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1