(2R,4S)-4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-2-carboxylic acid

• ChemBase编号: 845066
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: N1(C(=O)c2c(c3cc(ccc3)C)cccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN([C@H](C1)C(=O)O)C(=O)c1ccccc1c1cccc(c1)C
• InChI: InChI=1S/C20H21NO4/c1-13-5-4-6-14(11-13)16-7-2-3-8-17(16)19(23)21-10-9-15(22)12-18(21)20(24)25/h2-8,11,15,18,22H,9-10,12H2,1H3,(H,24,25)/t15-,18+/m0/s1
• InChIKey: CCKHWLBZIVFNFO-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4S)-4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-2-carboxylic acid
• IUPAC传统名: (2R,4S)-4-hydroxy-1-[2-(3-methylphenyl)benzoyl]piperidine-2-carboxylic acid
• 别名: (2R*,4S*)-4-hydroxy-1-[(3'-methylbiphenyl-2-yl)carbonyl]piperidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.841167
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7774342
• LogD (pH = 7.4): -0.8031099
• Log P: 2.4398842
• 摩尔折射率: 94.6614 cm^3
• 极化性: 37.318184 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: 2.02
• LOG S: -3.4
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3