1-(2-chlorophenyl)-4-[(2,4-dimethoxy-3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 556051
• 分子式: C20H23ClN2O3
• 平均质量: 374.86122
• 单一同位素质量: 374.13972029
• SMILES: N1(C(=O)CN(Cc2c(c(c(cc2)OC)C)OC)CC1)c1c(Cl)cccc1
• Canonical SMILES: COc1c(ccc(c1C)OC)CN1CCN(C(=O)C1)c1ccccc1Cl
• InChI: InChI=1S/C20H23ClN2O3/c1-14-18(25-2)9-8-15(20(14)26-3)12-22-10-11-23(19(24)13-22)17-7-5-4-6-16(17)21/h4-9H,10-13H2,1-3H3
• InChIKey: ZBQNKMOSMNQQTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.50087
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2333038
• LogD (pH = 7.4): 3.3203616
• Log P: 3.3215923
• 摩尔折射率: 102.8819 cm^3
• 极化性: 39.805023 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.51
• LOG S: -4.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5