1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one

• ChemBase编号: 714265
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: C(=O)(N1CCN(Cc2ccc(Cl)cc2)CC1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(C(=O)N1CCN(CC1)Cc1ccc(cc1)Cl)O
• InChI: InChI=1S/C20H23ClN2O3/c1-26-18-8-4-16(5-9-18)19(24)20(25)23-12-10-22(11-13-23)14-15-2-6-17(21)7-3-15/h2-9,19,24H,10-14H2,1H3
• InChIKey: OOMWAWPWGLJJLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}-2-hydroxy-2-(4-methoxyphenyl)ethanone
• 别名: 2-[4-(4-chlorobenzyl)-1-piperazinyl]-1-(4-methoxyphenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.457558
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9402277
• LogD (pH = 7.4): 2.5375051
• Log P: 2.5542114
• 摩尔折射率: 102.2501 cm^3
• 极化性: 39.814392 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.76
• LOG S: -4.29
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5