2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-8-fluoroquinoline

• ChemBase编号: 792621
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2nc3c(F)cccc3cc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C26H30FN3O2/c1-31-24-13-19-10-12-30(15-20(19)14-25(24)32-2)22-6-4-11-29(17-22)16-21-9-8-18-5-3-7-23(27)26(18)28-21/h3,5,7-9,13-14,22H,4,6,10-12,15-17H2,1-2H3
• InChIKey: PEYDBBGZWNWSKA-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}-8-fluoroquinoline
• IUPAC传统名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-8-fluoroquinoline
• 别名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-8-fluoroquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5428171
• LogD (pH = 7.4): 3.5273058
• Log P: 4.229699
• 摩尔折射率: 124.2951 cm^3
• 极化性: 49.320362 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: 4.36
• LOG S: -3.17
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 3