3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol

• ChemBase编号: 588081
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CN(CC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CN1CCCC(C1)N1CCc2c(C1)cc(c(c2)OC)OC)(C)C
• InChI: InChI=1S/C21H34N2O3/c1-21(2,15-24)14-22-8-5-6-18(13-22)23-9-7-16-10-19(25-3)20(26-4)11-17(16)12-23/h10-11,18,24H,5-9,12-15H2,1-4H3
• InChIKey: DFCHUFMJMCAOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol
• IUPAC传统名: 3-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-ol
• 别名: 3-[3-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)-1-piperidinyl]-2,2-dimethyl-1-propanol

理论计算性质

JChem

• Acid pKa: 15.088293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93238735
• LogD (pH = 7.4): 0.4384679
• Log P: 2.4649305
• 摩尔折射率: 105.984 cm^3
• 极化性: 41.43822 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -1.64
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4