2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid

• ChemBase编号: 527374
• 分子式: C17H26N2O5
• 平均质量: 338.39874
• 单一同位素质量: 338.18417194
• SMILES: c1(c(C(=O)O)cc(cc1OC)OC)CN1CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1c(OC)cc(cc1C(=O)O)OC
• InChI: InChI=1S/C17H26N2O5/c1-18-5-6-19(10-12(18)4-7-20)11-15-14(17(21)22)8-13(23-2)9-16(15)24-3/h8-9,12,20H,4-7,10-11H2,1-3H3,(H,21,22)
• InChIKey: IVQQCAZXAIRDFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• IUPAC传统名: 2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid
• 别名: 2-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}-3,5-dimethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.2134442
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.1967607
• LogD (pH = 7.4): -2.247036
• Log P: -2.197013
• 摩尔折射率: 91.6613 cm^3
• 极化性: 35.391956 Å^3
• 极化表面积: 82.47 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: 7
• 质子供体: 2
• Log P: 0.21
• LOG S: -1.85
• 极化表面积: 82.47 Å^2
• 可自由旋转的化学键: 7