5,6-dimethoxy-2-[(1-methylpiperidin-3-yl)methyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 529151
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: c1(=O)n(ccc2c1ccc(c2OC)OC)CC1CN(CCC1)C
• Canonical SMILES: COc1c(OC)ccc2c1ccn(c2=O)CC1CCCN(C1)C
• InChI: InChI=1S/C18H24N2O3/c1-19-9-4-5-13(11-19)12-20-10-8-14-15(18(20)21)6-7-16(22-2)17(14)23-3/h6-8,10,13H,4-5,9,11-12H2,1-3H3
• InChIKey: UQNASRQLOCPXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethoxy-2-[(1-methylpiperidin-3-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 5,6-dimethoxy-2-[(1-methylpiperidin-3-yl)methyl]isoquinolin-1-one
• 别名: 5,6-dimethoxy-2-[(1-methylpiperidin-3-yl)methyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3687791
• LogD (pH = 7.4): 0.2804021
• Log P: 1.7615268
• 摩尔折射率: 91.4292 cm^3
• 极化性: 34.67138 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.86
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4