1'-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 607943
• 分子式: C21H25FN6
• 平均质量: 380.4618032
• 单一同位素质量: 380.21247305
• SMILES: C12(c3c([nH]cn3)CCN1C)CCN(Cc1cn(nc1)c1c(F)cccc1)CC2
• Canonical SMILES: CN1CCc2c(C31CCN(CC3)Cc1cnn(c1)c1ccccc1F)nc[nH]2
• InChI: InChI=1S/C21H25FN6/c1-26-9-6-18-20(24-15-23-18)21(26)7-10-27(11-8-21)13-16-12-25-28(14-16)19-5-3-2-4-17(19)22/h2-5,12,14-15H,6-11,13H2,1H3,(H,23,24)
• InChIKey: FIWAEBJEFYAJSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 1'-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-5-methyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 1'-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-5-methyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.131883
• LogD (pH = 7.4): 0.6941874
• Log P: 1.8167795
• 摩尔折射率: 109.0124 cm^3
• 极化性: 41.553894 Å^3
• 极化表面积: 52.98 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: 1
• Log P: 1.76
• LOG S: -2.47
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 3