(3S,5R)-1-(pyridin-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 591826
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1ncccc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccccn2)C[C@H](C1)C(=O)O)NCc1ccncc1
• InChI: InChI=1S/C19H22N4O3/c24-18(22-10-14-4-7-20-8-5-14)15-9-16(19(25)26)12-23(11-15)13-17-3-1-2-6-21-17/h1-8,15-16H,9-13H2,(H,22,24)(H,25,26)/t15-,16+/m1/s1
• InChIKey: KSPVVHOWVISYKJ-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-(pyridin-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-(pyridin-2-ylmethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2-pyridinylmethyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0510252
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5070767
• LogD (pH = 7.4): -2.472543
• Log P: -2.4341295
• 摩尔折射率: 95.41 cm^3
• 极化性: 37.22619 Å^3
• 极化表面积: 95.42 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -1.17
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6