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

• ChemBase编号: 444857
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2cocc2)CCC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C21H28N2O3/c1-24-20-10-17-5-8-23(13-18(17)11-21(20)25-2)19-4-3-7-22(14-19)12-16-6-9-26-15-16/h6,9-11,15,19H,3-5,7-8,12-14H2,1-2H3
• InChIKey: BTYMGWXKXPLQHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.0031601794
• LogD (pH = 7.4): 1.7662286
• Log P: 2.9881163
• 摩尔折射率: 103.193 cm^3
• 极化性: 39.905975 Å^3
• 极化表面积: 38.08 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: 3.44
• LOG S: -1.21
• 极化表面积: 38.08 Å^2
• 可自由旋转的化学键: 3