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

• ChemBase编号: 560333
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: C(=O)(c1c(c2cc(ccc2)C)cccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1cccc(c1)c1ccccc1C(=O)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C20H21NO4/c1-14-5-4-6-15(13-14)16-7-2-3-8-17(16)18(22)21-11-9-20(25,10-12-21)19(23)24/h2-8,13,25H,9-12H2,1H3,(H,23,24)
• InChIKey: UVFVCQVJTVZULN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.700292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6575423
• LogD (pH = 7.4): -0.8492842
• Log P: 2.456075
• 摩尔折射率: 94.9559 cm^3
• 极化性: 37.318275 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: 1.14
• LOG S: -2.65
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 3