1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperidine-4-carboxylic acid

• ChemBase编号: 781496
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(CNc2ccc(cc2)C)cc1
• Canonical SMILES: Cc1ccc(cc1)NCc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C21H24N2O3/c1-15-2-8-19(9-3-15)22-14-16-4-6-17(7-5-16)20(24)23-12-10-18(11-13-23)21(25)26/h2-9,18,22H,10-14H2,1H3,(H,25,26)
• InChIKey: HGUYBIGCOQNMHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperidine-4-carboxylic acid
• 别名: 1-(4-{[(4-methylphenyl)amino]methyl}benzoyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8938112
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6048604
• LogD (pH = 7.4): -0.048970543
• Log P: 2.2956362
• 摩尔折射率: 103.1593 cm^3
• 极化性: 38.32722 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5