1-[1'-(2,4-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one

• ChemBase编号: 475751
• 分子式: C20H22F2N4O2
• 平均质量: 388.4110864
• 单一同位素质量: 388.1710824
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1c(cc(cc1)F)F)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1F)F)nc[nH]2
• InChI: InChI=1S/C20H22F2N4O2/c1-2-17(27)26-8-5-16-18(24-12-23-16)20(26)6-9-25(10-7-20)19(28)14-4-3-13(21)11-15(14)22/h3-4,11-12H,2,5-10H2,1H3,(H,23,24)
• InChIKey: LBMUPDZJYRXOAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1'-(2,4-difluorobenzoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• IUPAC传统名: 1-[1'-(2,4-difluorobenzoyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]propan-1-one
• 别名: 1'-(2,4-difluorobenzoyl)-5-propionyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.70313376
• LogD (pH = 7.4): 1.1455944
• Log P: 1.1576887
• 摩尔折射率: 100.0943 cm^3
• 极化性: 37.184406 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.52
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2