210095-58-2

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Chemistry

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Also known as: 210095-58-2, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2r,3r)-2,3-dihydroxybutanedioate, Pyridine, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-, (2r,3r)-2,3-dihydroxybutanedioate (1:1), 2-((s)-(4-chlorophenyl)(4-piperidinyloxy)methyl)pyridine (2r,3r)-2,3-dihydroxybutanedioate, Schembl8638485, Mfcd17019358

Molecular Formula

C₂₁H₂₅ClN₂O₇

Molecular Weight

452.9 g/mol

InChI Key

MLVGFEZTZHIUGZ-YRSVLNEHSA-N

1 2D Structure

210095-58-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(S)-(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;(2R,3R)-2,3-dihydroxybutanedioic acid

2.1.2 InChI

InChI=1S/C17H19ClN2O.C4H6O6/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;5-1(3(7)8)2(6)4(9)10/h1-7,10,15,17,19H,8-9,11-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t17-;1-,2-/m01/s1

2.1.3 InChI Key

MLVGFEZTZHIUGZ-YRSVLNEHSA-N

2.1.4 Canonical SMILES

C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

C1CNCCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 210095-58-2

2. 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine (2r,3r)-2,3-dihydroxybutanedioate

3. Pyridine, 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

4. 2-((s)-(4-chlorophenyl)(4-piperidinyloxy)methyl)pyridine (2r,3r)-2,3-dihydroxybutanedioate

5. Schembl8638485

6. Mfcd17019358

7. Akos025401863

8. Ac-26431

9. Ds-19475

10. Cs-0005954

11. D72450

12. A924494

13. 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine L-tartrate

14. (s)-2-((4-chlorophenyl)(piperidin-4-yloxy)methyl)pyridine(2r,3r)-2,3-dihydroxysuccinate

15. 2-[(s)-(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine;(2r,3r)-2,3-dihydroxybutanedioic Acid

16. Pyridine,2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]-,(2r,3r)-2,3-dihydroxybutanedioate

2.3 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₅ClN₂O₇
Molecular Weight	452.9 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	149
Heavy Atom Count	31
Formal Charge	0
Complexity	435
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2