(1R,3S)-3-({1-[(2-chlorophenyl)methyl]piperidin-4-yl}carbamoyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 861244
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(NC1CCN(Cc2c(Cl)cccc2)CC1)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN2O3/c20-17-4-2-1-3-15(17)12-22-9-7-16(8-10-22)21-18(23)13-5-6-14(11-13)19(24)25/h1-4,13-14,16H,5-12H2,(H,21,23)(H,24,25)/t13-,14+/m0/s1
• InChIKey: RZQPPZKDXMPQMN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1904187
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23857394
• LogD (pH = 7.4): -0.37655577
• Log P: -0.23202854
• 摩尔折射率: 97.0722 cm^3
• 极化性: 37.947243 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.35
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5