2-(2,4-dimethylphenyl)-2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}acetic acid

• ChemBase编号: 764571
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(c2c(cc(cc2)C)C)C(=O)O)CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(c1ccc(cc1C)C)C(=O)O
• InChI: InChI=1S/C22H28N2O3/c1-16-8-9-19(17(2)14-16)21(22(25)26)24-12-10-23(11-13-24)15-18-6-4-5-7-20(18)27-3/h4-9,14,21H,10-13,15H2,1-3H3,(H,25,26)
• InChIKey: ACZZFIVTGKVCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethylphenyl)-2-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}acetic acid
• IUPAC传统名: (2,4-dimethylphenyl)({4-[(2-methoxyphenyl)methyl]piperazin-1-yl})acetic acid
• 别名: (2,4-dimethylphenyl)[4-(2-methoxybenzyl)piperazin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.98873293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3175585
• LogD (pH = 7.4): 1.3056246
• Log P: 1.3177876
• 摩尔折射率: 107.6389 cm^3
• 极化性: 41.68972 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.93
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6