1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 710602
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: n1c(c[nH]c1CCCC)CN1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C23H30N4O/c1-3-4-5-22-24-15-20(26-22)16-27-12-10-23(28,11-13-27)19-8-9-21-18(14-19)7-6-17(2)25-21/h6-9,14-15,28H,3-5,10-13,16H2,1-2H3,(H,24,26)
• InChIKey: XQGXVFYKJPEPTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.203399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9003606
• LogD (pH = 7.4): 2.5126572
• Log P: 2.8457086
• 摩尔折射率: 112.0422 cm^3
• 极化性: 44.899902 Å^3
• 极化表面积: 65.04 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.29
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6