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

• ChemBase编号: 559610
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: n1c(C(=O)N2CCC(N3CCC(C(=O)NC4CC4)CC3)CC2)ccc2c1c(F)ccc2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)c1ccc2c(n1)c(F)ccc2)NC1CC1
• InChI: InChI=1S/C24H29FN4O2/c25-20-3-1-2-16-4-7-21(27-22(16)20)24(31)29-14-10-19(11-15-29)28-12-8-17(9-13-28)23(30)26-18-5-6-18/h1-4,7,17-19H,5-6,8-15H2,(H,26,30)
• InChIKey: OIRWKTLIHYUIIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.890258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3451084
• LogD (pH = 7.4): 0.15061072
• Log P: 1.93966
• 摩尔折射率: 116.4586 cm^3
• 极化性: 45.771164 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: 0.17
• LOG S: -4.37
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4