4-[(2,3-dichloro-4-methylphenyl)methyl]-1-(4-methoxyphenyl)piperazin-2-one

• ChemBase编号: 572289
• 分子式: C19H20Cl2N2O2
• 平均质量: 379.2803
• 单一同位素质量: 378.09018325
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)C)Cl)Cl)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C19H20Cl2N2O2/c1-13-3-4-14(19(21)18(13)20)11-22-9-10-23(17(24)12-22)15-5-7-16(25-2)8-6-15/h3-8H,9-12H2,1-2H3
• InChIKey: WFFLFEZKKOHMMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.538471
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0300145
• LogD (pH = 7.4): 4.0825953
• Log P: 4.083308
• 摩尔折射率: 101.2235 cm^3
• 极化性: 39.18008 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.36
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4