2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 742483
• 分子式: C24H30N2O4
• 平均质量: 410.506
• 单一同位素质量: 410.22055745
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C24H30N2O4/c1-27-22-11-17-8-10-26(14-19(17)12-23(22)28-2)20-6-4-9-25(15-20)13-18-5-3-7-21-24(18)30-16-29-21/h3,5,7,11-12,20H,4,6,8-10,13-16H2,1-2H3
• InChIKey: GVHVRRWKBDTUEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2H-1,3-benzodioxol-4-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(1,3-benzodioxol-4-ylmethyl)-3-piperidinyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6269252
• LogD (pH = 7.4): 2.4212627
• Log P: 3.4711041
• 摩尔折射率: 116.4465 cm^3
• 极化性: 45.505653 Å^3
• 极化表面积: 43.4 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: 3.83
• LOG S: -1.91
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 3