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

• ChemBase编号: 741253
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C1CCCN(C1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H32N2O4/c1-28-23-13-19-7-9-27(16-20(19)14-24(23)29-2)21-4-3-8-26(17-21)15-18-5-6-22-25(12-18)31-11-10-30-22/h5-6,12-14,21H,3-4,7-11,15-17H2,1-2H3
• InChIKey: DYOVHNQKDLFNHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-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): 0.41251054
• LogD (pH = 7.4): 2.1903467
• Log P: 3.3610032
• 摩尔折射率: 121.637 cm^3
• 极化性: 47.350002 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: 4.19
• LOG S: -2.32
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 3