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

• ChemBase编号: 552308
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc3c(c(c2)O)cc(cc3)C)CC1)O
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C21H26N4O2/c1-14-3-4-18-17(11-14)19(26)12-16(23-18)13-25-8-5-15(6-9-25)20(27)21-22-7-10-24(21)2/h3-4,7,10-12,15,20,27H,5-6,8-9,13H2,1-2H3,(H,23,26)
• InChIKey: OJGUQDSSSPPBSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.249347
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4078141
• LogD (pH = 7.4): 2.0748434
• Log P: 2.2570875
• 摩尔折射率: 105.1006 cm^3
• 极化性: 41.787632 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: 2.22
• LOG S: -2.76
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4