1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide

• ChemBase编号: 753745
• 分子式: C24H31FN4O2
• 平均质量: 426.5269432
• 单一同位素质量: 426.24310447
• SMILES: n1c(C(=O)N2CCC(N3CCC(C(=O)NC(C)C)CC3)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2)C
• InChI: InChI=1S/C24H31FN4O2/c1-16(2)26-23(30)18-8-12-28(13-9-18)19-10-14-29(15-11-19)24(31)21-7-6-17-4-3-5-20(25)22(17)27-21/h3-7,16,18-19H,8-15H2,1-2H3,(H,26,30)
• InChIKey: JFZOPOSCYVEQMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-N-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(8-fluoroquinoline-2-carbonyl)piperidin-4-yl]-N-isopropylpiperidine-4-carboxamide
• 别名: 1'-[(8-fluoro-2-quinolinyl)carbonyl]-N-isopropyl-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.036263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0372899
• LogD (pH = 7.4): 0.45842916
• Log P: 2.2474782
• 摩尔折射率: 118.4148 cm^3
• 极化性: 46.49714 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.49
• LOG S: -4.41
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3