1-[1'-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-5-yl]ethan-1-one

• ChemBase编号: 603212
• 分子式: C19H22N8O
• 平均质量: 378.43098
• 单一同位素质量: 378.19165736
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCc2c(C31CCN(CC3)c1nnnn1c1ccccc1)nc[nH]2
• InChI: InChI=1S/C19H22N8O/c1-14(28)26-10-7-16-17(21-13-20-16)19(26)8-11-25(12-9-19)18-22-23-24-27(18)15-5-3-2-4-6-15/h2-6,13H,7-12H2,1H3,(H,20,21)
• InChIKey: BHVKUHDOKIFWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.349975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.24891794
• LogD (pH = 7.4): 0.6913803
• Log P: 0.70347476
• 摩尔折射率: 106.9996 cm^3
• 极化性: 39.53818 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 2