3-[1-(6-fluoro-4-methylquinolin-2-yl)piperidin-3-yl]-N,N-dimethylpropanamide

• ChemBase编号: 569956
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(nc2c(c(c1)C)cc(cc2)F)N1CC(CCC(=O)N(C)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(C)cc(n2)N1CCCC(C1)CCC(=O)N(C)C
• InChI: InChI=1S/C20H26FN3O/c1-14-11-19(22-18-8-7-16(21)12-17(14)18)24-10-4-5-15(13-24)6-9-20(25)23(2)3/h7-8,11-12,15H,4-6,9-10,13H2,1-3H3
• InChIKey: WTJSNDSCFDEVDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-fluoro-4-methylquinolin-2-yl)piperidin-3-yl]-N,N-dimethylpropanamide
• IUPAC传统名: 3-[1-(6-fluoro-4-methylquinolin-2-yl)piperidin-3-yl]-N,N-dimethylpropanamide
• 别名: 3-[1-(6-fluoro-4-methyl-2-quinolinyl)-3-piperidinyl]-N,N-dimethylpropanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.496342
• LogD (pH = 7.4): 3.9052122
• Log P: 3.9141693
• 摩尔折射率: 99.0756 cm^3
• 极化性: 38.380383 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.33
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4