(1R,3S)-3-{[1-(phenylcarbamoyl)piperidin-4-yl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 316870
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C(=O)(N1CCC(NC(=O)[C@@H]2C[C@H](C(=O)O)CC2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)NC(=O)[C@H]1CC[C@H](C1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c23-17(13-6-7-14(12-13)18(24)25)20-16-8-10-22(11-9-16)19(26)21-15-4-2-1-3-5-15/h1-5,13-14,16H,6-12H2,(H,20,23)(H,21,26)(H,24,25)/t13-,14+/m0/s1
• InChIKey: WWCPIZMRVGJPRP-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4905624
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.19779018
• LogD (pH = 7.4): -1.5701355
• Log P: 1.2464652
• 摩尔折射率: 97.0578 cm^3
• 极化性: 36.9111 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.4
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 4