1-[2-(3-methylphenyl)benzoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 529020
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: C(=O)(N1CC(C(=O)O)(CC=C)CCC1)c1c(c2cc(ccc2)C)cccc1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1ccccc1c1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C23H25NO3/c1-3-12-23(22(26)27)13-7-14-24(16-23)21(25)20-11-5-4-10-19(20)18-9-6-8-17(2)15-18/h3-6,8-11,15H,1,7,12-14,16H2,2H3,(H,26,27)
• InChIKey: RMXIVPHYFDJIDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.4282026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.696444
• LogD (pH = 7.4): 1.9359629
• Log P: 4.802067
• 摩尔折射率: 107.0822 cm^3
• 极化性: 42.00446 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.98
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5