1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 348473
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCCn1ncnc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCCn1cncn1)nc[nH]2)C
• InChI: InChI=1S/C20H31N7O/c1-16(2)12-26-9-5-17-19(23-14-22-17)20(26)6-10-25(11-7-20)18(28)4-3-8-27-15-21-13-24-27/h13-16H,3-12H2,1-2H3,(H,22,23)
• InChIKey: KUNXZAJWIWOJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-isobutyl-1'-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.277608
• LogD (pH = 7.4): -0.70816565
• Log P: 0.2765726
• 摩尔折射率: 120.8679 cm^3
• 极化性: 41.494373 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.66
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6