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

• ChemBase编号: 634046
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(2-phenylacetyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(phenylacetyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9982352
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6085624
• LogD (pH = 7.4): -2.2538939
• Log P: -0.057922542
• 摩尔折射率: 102.4696 cm^3
• 极化性: 39.658978 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.28
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 6