6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 550184
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC(N2Cc3c(cc(c(c3)OC)OC)CC2)CC1)C1COCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)C(=O)C1COCC1
• InChI: InChI=1S/C21H30N2O4/c1-25-19-11-15-3-7-23(13-17(15)12-20(19)26-2)18-4-8-22(9-5-18)21(24)16-6-10-27-14-16/h11-12,16,18H,3-10,13-14H2,1-2H3
• InChIKey: ZCLQUGFSKBIBBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(oxolane-3-carbonyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5484804
• LogD (pH = 7.4): 0.2242091
• Log P: 1.0252336
• 摩尔折射率: 104.5547 cm^3
• 极化性: 40.472507 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.28
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4