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

• ChemBase编号: 644361
• 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)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C16H20N2O/c1-17-9-4-5-13(11-17)12-18-10-8-14-6-2-3-7-15(14)16(18)19/h2-3,6-8,10,13H,4-5,9,11-12H2,1H3
• InChIKey: ZOXCHPIWWFHALR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-methylpiperidin-3-yl)methyl]-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-[(1-methylpiperidin-3-yl)methyl]isoquinolin-1-one
• 别名: 2-[(1-methylpiperidin-3-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): -1.0493904
• LogD (pH = 7.4): 0.60247064
• Log P: 2.0768695
• 摩尔折射率: 78.5028 cm^3
• 极化性: 29.642004 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: 2.38
• LOG S: -3.1
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2