8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide

• ChemBase编号: 523108
• 分子式: C21H27FN4O
• 平均质量: 370.4636832
• 单一同位素质量: 370.21688972
• SMILES: n1c(C(=O)NC2CN(C3CCN(CC3)C)CCC2)ccc2c1c(F)ccc2
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H27FN4O/c1-25-12-9-17(10-13-25)26-11-3-5-16(14-26)23-21(27)19-8-7-15-4-2-6-18(22)20(15)24-19/h2,4,6-8,16-17H,3,5,9-14H2,1H3,(H,23,27)
• InChIKey: AABFTTYIPAYHEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-(1'-methyl-1,4'-bipiperidin-3-yl)-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.104561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.387463
• LogD (pH = 7.4): 0.262249
• Log P: 2.2447844
• 摩尔折射率: 104.4802 cm^3
• 极化性: 41.28902 Å^3
• 极化表面积: 48.47 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -3.38
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 3