{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

• ChemBase编号: 483499
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCC(CC1)c1nccn1CC)C
• InChI: InChI=1S/C21H26N4O/c1-3-24-12-9-22-20(24)16-7-10-25(11-8-16)21-18(14-26)13-17-6-4-5-15(2)19(17)23-21/h4-6,9,12-13,16,26H,3,7-8,10-11,14H2,1-2H3
• InChIKey: PECIFNRDUKVINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• IUPAC传统名: {2-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol
• 别名: {2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-8-methylquinolin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 14.685958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2153256
• LogD (pH = 7.4): 3.2916598
• Log P: 3.4342544
• 摩尔折射率: 105.4155 cm^3
• 极化性: 40.72663 Å^3
• 极化表面积: 54.18 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: 3
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.61
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4