(3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 634046
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: N1(C(=O)Cc2ccccc2)C[C@@H](C(=O)O)C[C@@H](C(=O)NCc2cnccc2)C1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C(=O)Cc1ccccc1)NCc1cccnc1
• InChI: InChI=1S/C21H23N3O4/c25-19(9-15-5-2-1-3-6-15)24-13-17(10-18(14-24)21(27)28)20(26)23-12-16-7-4-8-22-11-16/h1-8,11,17-18H,9-10,12-14H2,(H,23,26)(H,27,28)/t17-,18+/m1/s1
• InChIKey: KPDQEUQISLZRKK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-(phenylacetyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9982352
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6085624
• LogD (pH = 7.4): -2.2538939
• Log P: -0.057922542
• Molar Refractivity: 102.4696 cm^3
• Polarizability: 39.658978 Å^3
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.28
• Polar Surface Area: 99.6 Å^2
• Rotatable Bonds: 6