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

• ChemBase编号: 791268
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1ncc[nH]1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1ncc[nH]1)NCc1ccncc1
• InChI: InChI=1S/C17H21N5O3/c23-16(21-8-12-1-3-18-4-2-12)13-7-14(17(24)25)10-22(9-13)11-15-19-5-6-20-15/h1-6,13-14H,7-11H2,(H,19,20)(H,21,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: RNSULFZKQZUIOQ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9959416
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0719776
• LogD (pH = 7.4): -3.1701155
• Log P: -3.0061102
• 摩尔折射率: 90.3709 cm^3
• 极化性: 34.970886 Å^3
• 极化表面积: 111.21 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: 3
• Log P: -0.89
• LOG S: -0.95
• 极化表面积: 111.21 Å^2
• 可自由旋转的化学键: 6