6,7-dimethoxy-2-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 650368
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: c1(C(=O)N2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H28N2O5/c1-26-19-11-15-8-10-23(13-16(15)12-20(19)27-2)17-5-4-9-24(14-17)22(25)18-6-7-21(28-3)29-18/h6-7,11-12,17H,4-5,8-10,13-14H2,1-3H3
• InChIKey: XIQPUDLIGGPSLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[1-(5-methoxy-2-furoyl)-3-piperidinyl]-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): 0.49790362
• LogD (pH = 7.4): 1.985313
• Log P: 2.1963327
• 摩尔折射率: 109.1161 cm^3
• 极化性: 41.932945 Å^3
• 极化表面积: 64.38 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: 6
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.97
• 极化表面积: 64.38 Å^2
• 可自由旋转的化学键: 2