4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 773349
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)CN(Cc2cc(c(c(c2)OC)O)Cl)CC1)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(CN2CCN(C(=O)C2)Cc2ccc(cc2)C)cc(c1O)Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-14-3-5-15(6-4-14)12-23-8-7-22(13-19(23)24)11-16-9-17(21)20(25)18(10-16)26-2/h3-6,9-10,25H,7-8,11-13H2,1-2H3
• InChIKey: AJNWGBGPDWJKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-one
• 别名: 4-(3-chloro-4-hydroxy-5-methoxybenzyl)-1-(4-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 8.478008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1285954
• LogD (pH = 7.4): 3.2059937
• Log P: 3.242213
• 摩尔折射率: 103.2346 cm^3
• 极化性: 39.752796 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: 2.8
• LOG S: -4.32
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5