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

• ChemBase编号: 376126
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2ccc(C(=O)O)cc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H24N2O3/c23-15-19-4-2-1-3-18(19)14-22-11-9-21(10-12-22)13-16-5-7-17(8-6-16)20(24)25/h1-8,23H,9-15H2,(H,24,25)
• InChIKey: PGMYLJGBIWBICP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3590863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3470556
• LogD (pH = 7.4): -0.3893103
• Log P: -0.34320924
• 摩尔折射率: 99.3355 cm^3
• 极化性: 38.06751 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 0.56
• LOG S: -2.16
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 6