1-[3-({[2-(dimethylamino)ethyl](ethyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol

• ChemBase编号: 744185
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: c1(c(cc2c(n1)ccc(c2)C)CN(CCN(C)C)CC)N1CC(O)CCC1
• Canonical SMILES: CCN(Cc1cc2cc(C)ccc2nc1N1CCCC(C1)O)CCN(C)C
• InChI: InChI=1S/C22H34N4O/c1-5-25(12-11-24(3)4)15-19-14-18-13-17(2)8-9-21(18)23-22(19)26-10-6-7-20(27)16-26/h8-9,13-14,20,27H,5-7,10-12,15-16H2,1-4H3
• InChIKey: OXVHFAUTDLRMSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[2-(dimethylamino)ethyl](ethyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol
• IUPAC传统名: 1-[3-({[2-(dimethylamino)ethyl](ethyl)amino}methyl)-6-methylquinolin-2-yl]piperidin-3-ol
• 别名: 1-(3-{[[2-(dimethylamino)ethyl](ethyl)amino]methyl}-6-methyl-2-quinolinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.014582267
• LogD (pH = 7.4): 1.6386625
• Log P: 3.439135
• 摩尔折射率: 114.5765 cm^3
• 极化性: 44.93355 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.35
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 7