1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenyl)-2-hydroxyethan-1-one

• ChemBase编号: 787796
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)C(c1ccc(cc1)F)O)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)C(c1ccc(cc1)F)O)nc[nH]2
• InChI: InChI=1S/C20H25FN4O2/c1-2-25-10-7-16-18(23-13-22-16)20(25)8-11-24(12-9-20)19(27)17(26)14-3-5-15(21)6-4-14/h3-6,13,17,26H,2,7-12H2,1H3,(H,22,23)
• InChIKey: GTIJTDHKTFEOLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenyl)-2-hydroxyethan-1-one
• IUPAC传统名: 1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(4-fluorophenyl)-2-hydroxyethanone
• 别名: 2-(5-ethyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)-1-(4-fluorophenyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.304676
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2803253
• LogD (pH = 7.4): 0.20883143
• Log P: 0.7093715
• 摩尔折射率: 101.118 cm^3
• 极化性: 38.48849 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.27
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3