1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 709409
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1c(noc1C1CCN(C(=O)C2c3nc[nH]c3CCN2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-20(17-16-15(6-9-21-17)22-12-23-16)26-10-7-14(8-11-26)19-24-18(25-28-19)13-4-2-1-3-5-13/h1-5,12,14,17,21H,6-11H2,(H,22,23)
• InChIKey: MOADXSNJMNKRNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 4-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 摩尔折射率: 114.8959 cm^3
• 极化性: 39.90329 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.049721126
• LogD (pH = 7.4): 1.2776829
• Log P: 1.3847963

Provided by Chembridge

• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 6
• 质子供体: 2
• Log P: 0.87
• LOG S: -2.7