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

• ChemBase编号: 781023
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CC1CCCC1
• Canonical SMILES: O=C([C@@H]1CN(CC2CCCC2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-10-17-7-3-4-8-20-17)15-9-16(19(24)25)13-22(12-15)11-14-5-1-2-6-14/h3-4,7-8,14-16H,1-2,5-6,9-13H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1
• InChIKey: QWMNETNXTQBVSK-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9678905
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2873899
• LogD (pH = 7.4): -1.2588983
• Log P: -1.2593008
• 摩尔折射率: 94.0983 cm^3
• 极化性: 37.009243 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -1.49
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6