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

• ChemBase编号: 727404
• 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)NCc2cnccc2)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)NCc1cccnc1
• InChI: InChI=1S/C17H21N5O3/c23-16(21-8-12-2-1-3-18-7-12)13-6-14(17(24)25)10-22(9-13)11-15-19-4-5-20-15/h1-5,7,13-14H,6,8-11H2,(H,19,20)(H,21,23)(H,24,25)/t13-,14+/m1/s1
• InChIKey: GUPDRBIJUDQOCI-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9909039
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0318024
• LogD (pH = 7.4): -3.173587
• Log P: -2.9908464
• 摩尔折射率: 90.3709 cm^3
• 极化性: 34.97113 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