2-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 715914
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CCC1N(C)CCCC1
• Canonical SMILES: CN1CCCCC1CCn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C18H24N2O/c1-14-13-18(21)16-8-3-4-9-17(16)20(14)12-10-15-7-5-6-11-19(15)2/h3-4,8-9,13,15H,5-7,10-12H2,1-2H3
• InChIKey: LXCSMROIUSHJQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]quinolin-4-one
• 别名: 2-methyl-1-[2-(1-methylpiperidin-2-yl)ethyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.083849
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.030789018
• LogD (pH = 7.4): 1.6821538
• Log P: 2.9766724
• 摩尔折射率: 89.7693 cm^3
• 极化性: 33.460278 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: 3.01
• LOG S: -2.84
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 3