(2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 454507
• 分子式: C15H19NO4
• 平均质量: 277.31566
• 单一同位素质量: 277.13140809
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19NO4/c1-9-5-10(2)7-11(6-9)14(18)16-4-3-12(17)8-13(16)15(19)20/h5-7,12-13,17H,3-4,8H2,1-2H3,(H,19,20)/t12-,13+/m0/s1
• InChIKey: GKZJMPGFHVBREW-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: (2R*,4S*)-1-(3,5-dimethylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8446946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.35296914
• LogD (pH = 7.4): -1.9352092
• Log P: 1.3060802
• 摩尔折射率: 74.5664 cm^3
• 极化性: 28.185768 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.63
• LOG S: -1.76
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2