1-[4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase编号: 659258
• 分子式: C27H33N3O2
• 平均质量: 431.56982
• 单一同位素质量: 431.25727731
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1ccc(cc1)CNCCc1ncccc1C)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccc(cc1)CNCCc1ncccc1C
• InChI: InChI=1S/C27H33N3O2/c1-21-5-4-14-29-27(21)12-15-28-17-22-8-10-26(11-9-22)32-20-25(31)19-30-16-13-23-6-2-3-7-24(23)18-30/h2-11,14,25,28,31H,12-13,15-20H2,1H3
• InChIKey: GQULDTNWCJQIHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-({[2-(3-methylpyridin-2-yl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[4-({[2-(3-methyl-2-pyridinyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9399453
• LogD (pH = 7.4): 0.9822806
• Log P: 3.8653014
• 摩尔折射率: 129.3471 cm^3
• 极化性: 50.44656 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.62
• LOG S: -4.29
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10