1-(4-chlorophenyl)-4-(1H-imidazol-2-ylmethyl)-5-methylpiperazin-2-one

• ChemBase编号: 817178
• 分子式: C15H17ClN4O
• 平均质量: 304.77468
• 单一同位素质量: 304.10908886
• SMILES: N1(C(=O)CN(C(C1)C)Cc1ncc[nH]1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)Cc1ncc[nH]1
• InChI: InChI=1S/C15H17ClN4O/c1-11-8-20(13-4-2-12(16)3-5-13)15(21)10-19(11)9-14-17-6-7-18-14/h2-7,11H,8-10H2,1H3,(H,17,18)
• InChIKey: OZCAYGJCHLUBGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-4-(1H-imidazol-2-ylmethyl)-5-methylpiperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-4-(1H-imidazol-2-ylmethyl)-5-methylpiperazin-2-one
• 别名: 1-(4-chlorophenyl)-4-(1H-imidazol-2-ylmethyl)-5-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.617851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.84967494
• LogD (pH = 7.4): 1.4690396
• Log P: 1.4947851
• 摩尔折射率: 81.6149 cm^3
• 极化性: 31.651587 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.46
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3