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

• ChemBase编号: 589963
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N2O/c1-17-10-5-4-7-14(17)12-18-11-9-13-6-2-3-8-15(13)16(18)19/h2-3,6,8-9,11,14H,4-5,7,10,12H2,1H3
• InChIKey: QLJYUNADMWAHAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-2-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(1-methylpiperidin-2-yl)methyl]isoquinolin-1-one
• 别名: 2-[(1-methylpiperidin-2-yl)methyl]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): -0.18070814
• LogD (pH = 7.4): 1.5932872
• Log P: 2.4766836
• 摩尔折射率: 78.1638 cm^3
• 极化性: 29.641993 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.25
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2