1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide

• ChemBase编号: 524708
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1C(C(=O)NC)CCCC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCCC1C(=O)NC
• InChI: InChI=1S/C15H25ClN4O/c1-3-4-8-13-18-11(14(16)19-13)10-20-9-6-5-7-12(20)15(21)17-2/h12H,3-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: URUPJRGOLGGOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide
• 别名: 1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.317859
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4075029
• LogD (pH = 7.4): 1.8561989
• Log P: 1.8664769
• 摩尔折射率: 84.7996 cm^3
• 极化性: 33.08353 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6