2-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 404646
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: c1(=O)n(ccc2c1cccc2)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C17H22N2O/c1-18-11-5-4-7-15(18)10-13-19-12-9-14-6-2-3-8-16(14)17(19)20/h2-3,6,8-9,12,15H,4-5,7,10-11,13H2,1H3
• InChIKey: CGRWTTHZEBXZPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-methylpiperidin-2-yl)ethyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[2-(1-methylpiperidin-2-yl)ethyl]isoquinolin-1-one
• 别名: 2-[2-(1-methylpiperidin-2-yl)ethyl]isoquinolin-1(2H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.72325724
• LogD (pH = 7.4): 0.80620337
• Log P: 2.5366433
• 摩尔折射率: 83.0292 cm^3
• 极化性: 31.486853 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.91
• LOG S: -3.66
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3