1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 362394
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: N1(C(=O)CCc2cnccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)CCc1cccnc1
• InChI: InChI=1S/C17H18N2O2/c20-16-12-19(11-14-5-1-2-6-15(14)16)17(21)8-7-13-4-3-9-18-10-13/h1-6,9-10,16,20H,7-8,11-12H2
• InChIKey: QZEJBPDKHAZVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 2-(3-pyridin-3-ylpropanoyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

Provided by Chembridge

• LOG S: -0.92
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 0.97

JChem

• 摩尔折射率: 80.555 cm^3
• 极化性: 31.15931 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.034677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2317537
• LogD (pH = 7.4): 1.322343
• Log P: 1.3236654