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

• ChemBase编号: 553456
• 分子式: C18H25ClN4
• 平均质量: 332.8709
• 单一同位素质量: 332.1767745
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C18H25ClN4/c1-2-3-4-17-21-16(18(19)22-17)13-23-11-7-15(8-12-23)14-5-9-20-10-6-14/h5-6,9-10,15H,2-4,7-8,11-13H2,1H3,(H,21,22)
• InChIKey: XHMCREHVKVNCBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4000015
• LogD (pH = 7.4): 2.8328433
• Log P: 2.9629545
• 摩尔折射率: 94.7375 cm^3
• 极化性: 36.78888 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.72
• LOG S: -1.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6