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

• ChemBase编号: 528922
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: N1(C(=O)c2cc(c3c(OC)cccc3)ccc2)[C@@H](C(=O)O)C[C@H](CC1)O
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)N1CC[C@@H](C[C@@H]1C(=O)O)O
• InChI: InChI=1S/C20H21NO5/c1-26-18-8-3-2-7-16(18)13-5-4-6-14(11-13)19(23)21-10-9-15(22)12-17(21)20(24)25/h2-8,11,15,17,22H,9-10,12H2,1H3,(H,24,25)/t15-,17+/m0/s1
• InChIKey: MUZQSUVOMYRBDS-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.559649
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16547696
• LogD (pH = 7.4): -1.5879098
• Log P: 1.7687916
• 摩尔折射率: 96.0834 cm^3
• 极化性: 38.075096 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.6
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 4