6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 708782
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C23H32N2O4/c1-26-16-21-7-6-20(29-21)15-24-9-4-5-19(14-24)25-10-8-17-11-22(27-2)23(28-3)12-18(17)13-25/h6-7,11-12,19H,4-5,8-10,13-16H2,1-3H3
• InChIKey: VNSUITFGNNSJNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-(1-{[5-(methoxymethyl)-2-furyl]methyl}-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): -0.5116034
• LogD (pH = 7.4): 1.5813043
• Log P: 2.7038953
• 摩尔折射率: 114.5151 cm^3
• 极化性: 44.277832 Å^3
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.04
• LOG S: -1.9
• 极化表面积: 47.31 Å^2
• 可自由旋转的化学键: 4