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

• ChemBase编号: 639262
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2c(CC1)cccc2)C1CN(Cc2cc(c(c(c2)OC)O)OC)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)N2CCc3c(C2)cccc3)cc(c1O)OC
• InChI: InChI=1S/C23H30N2O3/c1-27-21-12-17(13-22(28-2)23(21)26)14-24-10-5-8-20(16-24)25-11-9-18-6-3-4-7-19(18)15-25/h3-4,6-7,12-13,20,26H,5,8-11,14-16H2,1-2H3
• InChIKey: LXUYMWWYCUWQQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.426277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66116065
• LogD (pH = 7.4): 2.4603028
• Log P: 3.2449234
• 摩尔折射率: 112.6605 cm^3
• 极化性: 43.65555 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 3.39
• LOG S: -2.64
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 3