(1R,3S)-3-{4-[(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carbonyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 486603
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CCC(C(=O)NCc2ncccc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)[C@H]1CC[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H25N3O4/c23-17(21-12-16-3-1-2-8-20-16)13-6-9-22(10-7-13)18(24)14-4-5-15(11-14)19(25)26/h1-3,8,13-15H,4-7,9-12H2,(H,21,23)(H,25,26)/t14-,15+/m0/s1
• InChIKey: IFFNVAXWGIJOLJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.62886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70569956
• LogD (pH = 7.4): -2.4530447
• Log P: -0.09614563
• 摩尔折射率: 94.1347 cm^3
• 极化性: 36.73441 Å^3
• 极化表面积: 99.6 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: -0.57
• LOG S: -1.34
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5