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

• ChemBase编号: 575341
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CC(C)(C)C
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)CC(C)(C)C)NCc1cccnc1
• InChI: InChI=1S/C18H27N3O3/c1-18(2,3)12-21-10-14(7-15(11-21)17(23)24)16(22)20-9-13-5-4-6-19-8-13/h4-6,8,14-15H,7,9-12H2,1-3H3,(H,20,22)(H,23,24)/t14-,15-/m0/s1
• InChIKey: RHCPZUHBZPGGTJ-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4117966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4551013
• LogD (pH = 7.4): -1.388573
• Log P: -1.3895487
• 摩尔折射率: 91.6188 cm^3
• 极化性: 35.893467 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: 0.98
• LOG S: -1.17
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6