2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline

• ChemBase编号: 514472
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2nc3c(cc2)cccc3)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C26H31N3O2/c1-30-25-14-20-11-13-29(16-21(20)15-26(25)31-2)23-7-5-12-28(18-23)17-22-10-9-19-6-3-4-8-24(19)27-22/h3-4,6,8-10,14-15,23H,5,7,11-13,16-18H2,1-2H3
• InChIKey: QVGHBDSQSPQXCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}quinoline
• IUPAC传统名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}quinoline
• 别名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3582658
• LogD (pH = 7.4): 3.1594667
• Log P: 4.0869975
• 摩尔折射率: 124.0787 cm^3
• 极化性: 49.716038 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.16
• LOG S: -2.98
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3