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

• ChemBase编号: 567662
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: c1(CN2CC(N3Cc4c(cc(c(c4)OC)OC)CC3)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C24H32N2O4/c1-28-22-8-4-7-21(27)20(22)16-25-10-5-6-19(15-25)26-11-9-17-12-23(29-2)24(30-3)13-18(17)14-26/h4,7-8,12-13,19,27H,5-6,9-11,14-16H2,1-3H3
• InChIKey: TTXZETGYPVHLOM-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}-3-methoxyphenol
• IUPAC传统名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]methyl}-3-methoxyphenol
• 别名: 2-{[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]methyl}-3-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.256373
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.12943484
• LogD (pH = 7.4): 1.6989601
• Log P: 2.4515493
• 摩尔折射率: 119.1237 cm^3
• 极化性: 46.164745 Å^3
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.65
• LOG S: -2.5
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 3