(1R,3S)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid

• ChemBase编号: 458150
• 分子式: C18H23NO4
• 平均质量: 317.37952
• 单一同位素质量: 317.16270822
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)[C@@H]1C[C@H](C(=O)O)CC1
• Canonical SMILES: OC(=O)[C@@H]1CC[C@@H](C1)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C18H23NO4/c20-16(13-6-7-14(12-13)17(21)22)19-10-8-18(23,9-11-19)15-4-2-1-3-5-15/h1-5,13-14,23H,6-12H2,(H,21,22)/t13-,14+/m0/s1
• InChIKey: WVRAMGHDIVZYIB-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
• IUPAC传统名: (1R,3S)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)cyclopentane-1-carboxylic acid
• 别名: (1R*,3S*)-3-[(4-hydroxy-4-phenylpiperidin-1-yl)carbonyl]cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.22162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.023214053
• LogD (pH = 7.4): -1.7435948
• Log P: 1.2750432
• 摩尔折射率: 85.3269 cm^3
• 极化性: 33.32479 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.18
• LOG S: -2.52
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3