2-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}benzoic acid

• ChemBase编号: 459343
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(c2c(C)cccc2)CC(N(Cc2c(C(=O)O)cccc2)CC1)C
• Canonical SMILES: CC1CN(CCN1Cc1ccccc1C(=O)O)c1ccccc1C
• InChI: InChI=1S/C20H24N2O2/c1-15-7-3-6-10-19(15)22-12-11-21(16(2)13-22)14-17-8-4-5-9-18(17)20(23)24/h3-10,16H,11-14H2,1-2H3,(H,23,24)
• InChIKey: SGXYWRQXDHGQLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}benzoic acid
• IUPAC传统名: 2-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}benzoic acid
• 别名: 2-{[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.2049806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5127208
• LogD (pH = 7.4): 1.4831859
• Log P: 1.513062
• 摩尔折射率: 97.8655 cm^3
• 极化性: 37.000072 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.92
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4