5-butyl-1-(3-chlorophenyl)-4-(4-methyl-1H-imidazole-2-carbonyl)piperazin-2-one

• ChemBase编号: 858114
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)c2nc(c[nH]2)C)CC(=O)N(CC1CCCC)c1cc(Cl)ccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1[nH]cc(n1)C)c1cccc(c1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-3-4-7-16-11-23(15-8-5-6-14(20)9-15)17(25)12-24(16)19(26)18-21-10-13(2)22-18/h5-6,8-10,16H,3-4,7,11-12H2,1-2H3,(H,21,22)
• InChIKey: CIMQNZFUBXYROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.220161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6970274
• LogD (pH = 7.4): 2.6987035
• Log P: 2.6987891
• 摩尔折射率: 100.4117 cm^3
• 极化性: 38.44649 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5