(3S,5R)-1-(3-phenylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 476687
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCCc2ccccc2)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C22H27N3O3/c26-21(24-14-18-8-10-23-11-9-18)19-13-20(22(27)28)16-25(15-19)12-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-11,19-20H,4,7,12-16H2,(H,24,26)(H,27,28)/t19-,20+/m1/s1
• InChIKey: IBAGHZKBXIFCBF-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(3-phenylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(3-phenylpropyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3-phenylpropyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3309457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.65836155
• LogD (pH = 7.4): -0.55396163
• Log P: -0.5557147
• 摩尔折射率: 107.4451 cm^3
• 极化性: 41.71835 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8