2-(2-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 559406
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(c2c(OC)cccc2)CC(N(Cc2c(OCC(=O)O)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C21H26N2O4/c1-16-13-23(18-8-4-6-10-20(18)26-2)12-11-22(16)14-17-7-3-5-9-19(17)27-15-21(24)25/h3-10,16H,11-15H2,1-2H3,(H,24,25)
• InChIKey: WHKCIUQOKRHEIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[4-(2-methoxyphenyl)-2-methylpiperazin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[4-(2-methoxyphenyl)-2-methyl-1-piperazinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.6817784
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52552205
• LogD (pH = 7.4): 0.3354903
• Log P: 0.52181554
• 摩尔折射率: 104.5791 cm^3
• 极化性: 40.29576 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.47
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7