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

• ChemBase编号: 404308
• 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(c1nc(C#N)ccc1)CC2
• Canonical SMILES: CCC(=O)N1CCc2c(C31CCN(CC3)c1cccc(n1)C#N)nc[nH]2
• InChI: InChI=1S/C19H22N6O/c1-2-17(26)25-9-6-15-18(22-13-21-15)19(25)7-10-24(11-8-19)16-5-3-4-14(12-20)23-16/h3-5,13H,2,6-11H2,1H3,(H,21,22)
• InChIKey: TWRUWDJCBUETGI-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.8462053
• LogD (pH = 7.4): 1.2889696
• Log P: 1.301068
• 摩尔折射率: 98.7245 cm^3
• 极化性: 36.990147 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: 0.83
• LOG S: -2.73
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 2