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

• ChemBase编号: 493181
• 分子式: C17H23F3N4O3
• 平均质量: 388.3847296
• 单一同位素质量: 388.17222528
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)COC)CCN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: COCC(=O)N1CCc2c(C31CCN(CC3)C(=O)CCC(F)(F)F)nc[nH]2
• InChI: InChI=1S/C17H23F3N4O3/c1-27-10-14(26)24-7-3-12-15(22-11-21-12)16(24)5-8-23(9-6-16)13(25)2-4-17(18,19)20/h11H,2-10H2,1H3,(H,21,22)
• InChIKey: GSXGWLVHTRIOIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9758204
• LogD (pH = 7.4): -0.5333745
• Log P: -0.52128094
• 摩尔折射率: 90.8287 cm^3
• 极化性: 34.058586 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.48
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5