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

• ChemBase编号: 746310
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)COc2ccccc2)CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H24N2O3/c23-15-18-7-5-4-6-17(18)14-21-10-12-22(13-11-21)20(24)16-25-19-8-2-1-3-9-19/h1-9,23H,10-16H2
• InChIKey: JVOYPANSYVDXBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-phenoxyethan-1-one
• IUPAC传统名: 1-(4-{[2-(hydroxymethyl)phenyl]methyl}piperazin-1-yl)-2-phenoxyethanone
• 别名: (2-{[4-(phenoxyacetyl)piperazin-1-yl]methyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.935764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5835792
• LogD (pH = 7.4): 1.6708274
• Log P: 1.7382103
• 摩尔折射率: 97.7 cm^3
• 极化性: 37.948227 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.88
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6