1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 705763
• 分子式: C18H31ClN4O
• 平均质量: 354.91794
• 单一同位素质量: 354.21863931
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)N1CCC(CC1)O
• InChI: InChI=1S/C18H31ClN4O/c1-2-3-4-17-20-16(18(19)21-17)13-22-9-5-14(6-10-22)23-11-7-15(24)8-12-23/h14-15,24H,2-13H2,1H3,(H,20,21)
• InChIKey: ZJDRKWQUWOQIJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.39994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4206686
• LogD (pH = 7.4): -0.9650365
• Log P: 0.9530529
• 摩尔折射率: 99.2842 cm^3
• 极化性: 38.802834 Å^3

Provided by Chembridge

• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -2.38