2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-6-ethoxyphenol

• ChemBase编号: 782658
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(Cc2c(c(OCC)ccc2)O)CCC1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-4-31-22-9-5-7-19(25(22)28)15-26-11-6-8-21(17-26)27-12-10-18-13-23(29-2)24(30-3)14-20(18)16-27/h5,7,9,13-14,21,28H,4,6,8,10-12,15-17H2,1-3H3
• InChIKey: ARRSLQDGUDXOAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
• IUPAC传统名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-6-ethoxyphenol
• 别名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 8.684275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.40113616
• LogD (pH = 7.4): 1.8947301
• Log P: 2.9772246
• 摩尔折射率: 123.8723 cm^3
• 极化性: 48.008274 Å^3
• 极化表面积: 54.4 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: 1
• Log P: 3.74
• LOG S: -3.1
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3