(2R,4S)-1-(3,3-diphenylpropanoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 638810
• 分子式: C21H23NO4
• 平均质量: 353.41162
• 单一同位素质量: 353.16270822
• SMILES: N1(C(=O)CC(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c23-17-11-12-22(19(13-17)21(25)26)20(24)14-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,17-19,23H,11-14H2,(H,25,26)/t17-,19+/m0/s1
• InChIKey: HHWIZJGDRAIFQO-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(3,3-diphenylpropanoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(3,3-diphenylpropanoyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(3,3-diphenylpropanoyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9495444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.56681037
• LogD (pH = 7.4): -1.062499
• Log P: 2.1247945
• 摩尔折射率: 97.78 cm^3
• 极化性: 38.10537 Å^3
• 极化表面积: 77.84 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: 1.64
• LOG S: -3.18
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5