2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 489843
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc3c(OCC3)cc2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H32N2O3/c1-28-24-13-19-7-10-27(16-21(19)14-25(24)29-2)22-4-3-9-26(17-22)15-18-5-6-23-20(12-18)8-11-30-23/h5-6,12-14,22H,3-4,7-11,15-17H2,1-2H3
• InChIKey: GQSSALDADPXBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinyl]-6,7-dimethoxy-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): 0.5706087
• LogD (pH = 7.4): 2.2636461
• Log P: 3.730088
• 摩尔折射率: 120.4524 cm^3
• 极化性: 46.600883 Å^3
• 极化表面积: 34.17 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: 4.32
• LOG S: -2.67
• 极化表面积: 34.17 Å^2
• 可自由旋转的化学键: 3