1-(4-chlorophenyl)-5-methyl-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one

• ChemBase编号: 529820
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C20H19ClN4O2/c1-12-10-25(16-6-4-15(21)5-7-16)19(26)11-24(12)20(27)14-3-8-17-18(9-14)23-13(2)22-17/h3-9,12H,10-11H2,1-2H3,(H,22,23)
• InChIKey: YRNWONPKSVEBPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-5-methyl-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-chlorophenyl)-5-methyl-4-(2-methyl-1H-1,3-benzodiazole-5-carbonyl)piperazin-2-one
• 别名: 1-(4-chlorophenyl)-5-methyl-4-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.193625
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0282116
• LogD (pH = 7.4): 2.3009598
• Log P: 2.3060071
• 摩尔折射率: 103.0134 cm^3
• 极化性: 40.372837 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.56
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2