4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,3-dimethylpiperazin-2-one

• ChemBase编号: 793162
• 分子式: C14H23ClN4O
• 平均质量: 298.81162
• 单一同位素质量: 298.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(C(=O)N(CC1)C)C
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(C(=O)C1C)C
• InChI: InChI=1S/C14H23ClN4O/c1-4-5-6-12-16-11(13(15)17-12)9-19-8-7-18(3)14(20)10(19)2/h10H,4-9H2,1-3H3,(H,16,17)
• InChIKey: IZPMULCCGWDJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,3-dimethylpiperazin-2-one
• IUPAC传统名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,3-dimethylpiperazin-2-one
• 别名: 4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,3-dimethylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.317862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1546092
• LogD (pH = 7.4): 1.4198458
• Log P: 1.4250698
• 摩尔折射率: 80.3339 cm^3
• 极化性: 31.247826 Å^3
• 极化表面积: 52.23 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: 1.71
• LOG S: -2.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5