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

• ChemBase编号: 336987
• 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(COc1cc(CN(Cc2ccncc2)CC)ccc1)O
• Canonical SMILES: CCN(Cc1ccncc1)Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C27H33N3O2/c1-2-29(17-22-10-13-28-14-11-22)18-23-6-5-9-27(16-23)32-21-26(31)20-30-15-12-24-7-3-4-8-25(24)19-30/h3-11,13-14,16,26,31H,2,12,15,17-21H2,1H3
• InChIKey: GFXACAYHQAYFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5430813
• LogD (pH = 7.4): 2.0029278
• Log P: 3.773251
• 摩尔折射率: 130.172 cm^3
• 极化性: 50.600574 Å^3
• 极化表面积: 48.83 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: 1
• Log P: 3.83
• LOG S: -3.34
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9