(2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 345927
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)12-6-4-11(5-7-12)15(20)18-9-8-13(19)10-14(18)16(21)22/h4-7,13-14,19H,8-10H2,1-3H3,(H,21,22)/t13-,14+/m0/s1
• InChIKey: CKSKMWAWHHFXNU-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4441535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22101358
• LogD (pH = 7.4): -1.5670346
• Log P: 1.8242937
• 摩尔折射率: 83.1499 cm^3
• 极化性: 31.924274 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: 1.46
• LOG S: -2.67
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3