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

• ChemBase编号: 407587
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CC1CC1
• Canonical SMILES: O=C([C@H]1CN(CC2CC2)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C17H23N3O3/c21-16(19-8-13-2-1-5-18-7-13)14-6-15(17(22)23)11-20(10-14)9-12-3-4-12/h1-2,5,7,12,14-15H,3-4,6,8-11H2,(H,19,21)(H,22,23)/t14-,15+/m1/s1
• InChIKey: FJLUQQVDXBGICM-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.12
• LOG S: -1.63
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 85.4185 cm^3
• 极化性: 33.33509 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.2586656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2959082
• LogD (pH = 7.4): -2.2303722
• Log P: -2.2313101