1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 518223
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)Cc2ccc(cc2)O)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H24N2O3/c23-15-18-4-2-1-3-17(18)14-21-9-11-22(12-10-21)20(25)13-16-5-7-19(24)8-6-16/h1-8,23-24H,9-15H2
• InChIKey: LPRKEXBXSRPNHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-(4-hydroxyphenyl)ethanone
• 别名: 4-(2-{4-[2-(hydroxymethyl)benzyl]piperazin-1-yl}-2-oxoethyl)phenol

理论计算性质

JChem

• Acid pKa: 9.498157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4587418
• LogD (pH = 7.4): 1.6566066
• Log P: 1.7520813
• 摩尔折射率: 98.4407 cm^3
• 极化性: 37.872665 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: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.5
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 5