2-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-2-yl]acetamide

• ChemBase编号: 671376
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(N1C(CC(=O)N)CCCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: NC(=O)CC1CCCCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C18H20FN3O2/c1-11-8-15(14-6-5-12(19)9-16(14)21-11)18(24)22-7-3-2-4-13(22)10-17(20)23/h5-6,8-9,13H,2-4,7,10H2,1H3,(H2,20,23)
• InChIKey: FQCALSIKQMKUAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-2-yl]acetamide
• IUPAC传统名: 2-[1-(7-fluoro-2-methylquinoline-4-carbonyl)piperidin-2-yl]acetamide
• 别名: 2-{1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-2-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.699972
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5200207
• LogD (pH = 7.4): 1.5211374
• Log P: 1.5211517
• 摩尔折射率: 88.0774 cm^3
• 极化性: 34.573166 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.13
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 3