1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-acetamido-3-phenylpropanoic acid;2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine

2.1.2 InChI

InChI=1S/C17H19ClN2O.C11H13NO3/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h1-7,10,15,17,19H,8-9,11-12H2;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)

2.1.3 InChI Key

RKTMWCQVKCSVPZ-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (none)

2.2.2 Depositor-Supplied Synonyms

1. 210095-66-2

2. 2-[(s)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine, N-acetyl-l-phenylalanine (1:1)

3. 2-acetamido-3-phenylpropanoic Acid;2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine

2.3 Create Date

2007-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₂ClN₃O₄
Molecular Weight	510.0 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	101
Heavy Atom Count	36
Formal Charge	0
Complexity	535
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

CAS 210095-66-2

CAS 210095-66-2

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