4-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile

• ChemBase编号: 404638
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(C(=O)c1ccc(C#N)cc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)C(=O)c1ccc(cc1)C#N)nc[nH]2
• InChI: InChI=1S/C21H23N5O2/c1-2-18(27)26-10-7-17-19(24-14-23-17)21(26)8-11-25(12-9-21)20(28)16-5-3-15(13-22)4-6-16/h3-6,14H,2,7-12H2,1H3,(H,23,24)
• InChIKey: GKEHJMMWAJVWMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• IUPAC传统名: 4-({5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}carbonyl)benzonitrile
• 别名: 4-[(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)carbonyl]benzonitrile

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.273826
• LogD (pH = 7.4): 0.71628666
• Log P: 0.72838104
• 摩尔折射率: 105.3831 cm^3
• 极化性: 39.57818 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.82
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 2