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

• ChemBase编号: 484716
• 分子式: C14H20N2O3
• 平均质量: 264.3202
• 单一同位素质量: 264.14739251
• SMILES: N1(Cc2c(CO)cccc2)CCN(CC(=O)O)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C14H20N2O3/c17-11-13-4-2-1-3-12(13)9-15-5-7-16(8-6-15)10-14(18)19/h1-4,17H,5-11H2,(H,18,19)
• InChIKey: ZPAFXNPOOFPEGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.8808393
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2538939
• LogD (pH = 7.4): -2.270445
• Log P: -2.2532454
• 摩尔折射率: 73.5513 cm^3
• 极化性: 28.510044 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.54
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5