(2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid

• ChemBase编号: 483106
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1([C@@H](C(=O)O)C[C@H](CC1)O)C(=O)CCCc1ccccc1
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)CCCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c18-13-9-10-17(14(11-13)16(20)21)15(19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-14,18H,4,7-11H2,(H,20,21)/t13-,14+/m0/s1
• InChIKey: BEYMKDYGWFXOHX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.902672
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4545855
• LogD (pH = 7.4): -2.0636716
• Log P: 1.1485401
• 摩尔折射率: 77.7374 cm^3
• 极化性: 30.378714 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: 0.58
• LOG S: -1.82
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 5