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

• ChemBase编号: 509208
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C[C@@H](C(=O)NCc2cnccc2)C[C@@H](C1)C(=O)O)C1CCCC1
• Canonical SMILES: O=C([C@@H]1CN(C[C@H](C1)C(=O)O)C1CCCC1)NCc1cccnc1
• InChI: InChI=1S/C18H25N3O3/c22-17(20-10-13-4-3-7-19-9-13)14-8-15(18(23)24)12-21(11-14)16-5-1-2-6-16/h3-4,7,9,14-16H,1-2,5-6,8,10-12H2,(H,20,22)(H,23,24)/t14-,15-/m0/s1
• InChIKey: LMBWHHVBUMXFFG-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3113823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7220675
• LogD (pH = 7.4): -1.6559926
• Log P: -1.6565238
• 摩尔折射率: 89.8897 cm^3
• 极化性: 35.171284 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.72
• LOG S: -0.93
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5