(1R,3S)-3-{[2-(4-phenylpiperidin-1-yl)ethyl]carbamoyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 384741
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)O)CC1)NCCN1CCC(CC1)c1ccccc1
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)C(=O)O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c23-19(17-6-7-18(14-17)20(24)25)21-10-13-22-11-8-16(9-12-22)15-4-2-1-3-5-15/h1-5,16-18H,6-14H2,(H,21,23)(H,24,25)/t17-,18+/m0/s1
• InChIKey: QRRFRRONEOCGKT-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9040816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35529292
• LogD (pH = 7.4): -0.3935001
• Log P: -0.35052937
• 摩尔折射率: 97.0084 cm^3
• 极化性: 37.822155 Å^3
• 极化表面积: 69.64 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: 4
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.9
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6