2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 846638
• 分子式: C17H22N2O
• 平均质量: 270.36938
• 单一同位素质量: 270.17321333
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C17H22N2O/c1-13-10-17(20)15-7-3-4-8-16(15)19(13)12-14-6-5-9-18(2)11-14/h3-4,7-8,10,14H,5-6,9,11-12H2,1-2H3
• InChIKey: POBBLMCKHYOUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]quinolin-4-one
• 别名: 2-methyl-1-[(1-methylpiperidin-3-yl)methyl]quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 17.082367
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.29657456
• LogD (pH = 7.4): 1.4660772
• Log P: 2.5168986
• 摩尔折射率: 85.2429 cm^3
• 极化性: 31.614965 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: 2.48
• LOG S: -2.28
• 极化表面积: 25.24 Å^2
• 可自由旋转的化学键: 2