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

• ChemBase编号: 588615
• 分子式: C19H20F2N4O2
• 平均质量: 374.3845064
• 单一同位素质量: 374.15543234
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)c1c(ccc(c1)F)F)CC2
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)F
• InChI: InChI=1S/C19H20F2N4O2/c1-12(26)25-7-4-16-17(23-11-22-16)19(25)5-8-24(9-6-19)18(27)14-10-13(20)2-3-15(14)21/h2-3,10-11H,4-9H2,1H3,(H,22,23)
• InChIKey: CVIDQPLTWFVGLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0025962372
• LogD (pH = 7.4): 0.44505844
• Log P: 0.45715287
• 摩尔折射率: 95.4674 cm^3
• 极化性: 35.36237 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.33
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 1