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

• ChemBase编号: 764202
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CNCCc2ccncc2)cccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1ccccc1CNCCc1ccncc1
• InChI: InChI=1S/C26H31N3O2/c30-25(19-29-16-12-22-5-1-2-7-24(22)18-29)20-31-26-8-4-3-6-23(26)17-28-15-11-21-9-13-27-14-10-21/h1-10,13-14,25,28,30H,11-12,15-20H2
• InChIKey: BXOZQOHYXGDGFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5849252
• LogD (pH = 7.4): 0.75319505
• Log P: 3.3220565
• 摩尔折射率: 124.8837 cm^3
• 极化性: 48.678295 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: 3.17
• LOG S: -3.66
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10