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

• ChemBase编号: 849833
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CCc1ccccc1
• Canonical SMILES: O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c25-20(23-13-17-7-4-9-22-12-17)18-11-19(21(26)27)15-24(14-18)10-8-16-5-2-1-3-6-16/h1-7,9,12,18-19H,8,10-11,13-15H2,(H,23,25)(H,26,27)/t18-,19+/m1/s1
• InChIKey: KEHOTFLXFIYBBM-MOPGFXCFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3485901
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0640656
• LogD (pH = 7.4): -0.9984106
• Log P: -0.9988197
• 摩尔折射率: 102.8441 cm^3
• 极化性: 39.877464 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -1.58
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 7