2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-4-carbonitrile

• ChemBase编号: 668563
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)CC)CCN(c1nccc(C#N)c1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1nccc(c1)C#N)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-2-17(26)25-8-4-15-18(23-13-22-15)19(25)5-9-24(10-6-19)16-11-14(12-20)3-7-21-16/h3,7,11,13H,2,4-6,8-10H2,1H3,(H,22,23)
• InChIKey: STHNFXPADWGJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-propanoyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{5-propanoyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}pyridine-4-carbonitrile
• 别名: 2-(5-propionyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)isonicotinonitrile

理论计算性质

JChem

• Acid pKa: 12.349973
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46046972
• LogD (pH = 7.4): 0.9031208
• Log P: 0.9152176
• 摩尔折射率: 99.0965 cm^3
• 极化性: 36.984177 Å^3
• 极化表面积: 88.91 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: 0.72
• LOG S: -2.63
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2