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

• ChemBase编号: 722214
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(nc2c(cc1CO)cccc2C)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: OCc1cc2cccc(c2nc1N1CCCC(C1)c1nccn1CCN(C)C)C
• InChI: InChI=1S/C23H31N5O/c1-17-6-4-7-18-14-20(16-29)23(25-21(17)18)28-10-5-8-19(15-28)22-24-9-11-27(22)13-12-26(2)3/h4,6-7,9,11,14,19,29H,5,8,10,12-13,15-16H2,1-3H3
• InChIKey: RHGICLLQXQUPQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.685649
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7568612
• LogD (pH = 7.4): 1.6582177
• Log P: 3.2519984
• 摩尔折射率: 118.532 cm^3
• 极化性: 45.93971 Å^3
• 极化表面积: 57.42 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: 1
• Log P: 0.65
• LOG S: -1.62
• 极化表面积: 57.42 Å^2
• 可自由旋转的化学键: 6