2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 348793
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c12c(nc(cc1O)CN1CCC(Cn3cncc3)(CC1)O)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C20H24N4O2/c1-15-2-3-18-17(10-15)19(25)11-16(22-18)12-23-7-4-20(26,5-8-23)13-24-9-6-21-14-24/h2-3,6,9-11,14,26H,4-5,7-8,12-13H2,1H3,(H,22,25)
• InChIKey: AQONJYUIKBTABA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.253106
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44513083
• LogD (pH = 7.4): 1.2762495
• Log P: 1.5123804
• 摩尔折射率: 100.5763 cm^3
• 极化性: 39.94695 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.01
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4