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

• ChemBase ID: 378654
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: [C@@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1c(C)cccc1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1ccccc1C)NCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c1-15-6-2-3-7-16(15)12-24-13-17(10-18(14-24)21(26)27)20(25)23-11-19-8-4-5-9-22-19/h2-9,17-18H,10-14H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: RKMGHYYDXPMAPM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9850516
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.71776104
• LogD (pH = 7.4): -0.69198436
• Log P: -0.6913673
• Molar Refractivity: 102.6081 cm^3
• Polarizability: 39.87551 Å^3
• Polar Surface Area: 82.53 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: 1.22
• LOG S: -1.62
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6