2-(2,3-difluorophenyl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 541855
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: C12(c3c([nH]cn3)CCN1CC)CCN(C(=O)Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)C(=O)Cc1cccc(c1F)F)nc[nH]2
• InChI: InChI=1S/C20H24F2N4O/c1-2-26-9-6-16-19(24-13-23-16)20(26)7-10-25(11-8-20)17(27)12-14-4-3-5-15(21)18(14)22/h3-5,13H,2,6-12H2,1H3,(H,23,24)
• InChIKey: GMQOGAVQRZGYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenyl)-1-{5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-difluorophenyl)-1-{5-ethyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}ethanone
• 别名: 1'-[(2,3-difluorophenyl)acetyl]-5-ethyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.42246592
• LogD (pH = 7.4): 1.0666952
• Log P: 1.5672319
• 摩尔折射率: 99.9962 cm^3
• 极化性: 37.554527 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3