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

• ChemBase编号: 569765
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C16H22N6O2/c1-10-20-13(21-24-10)8-11-3-6-22(7-4-11)16(23)15-14-12(2-5-17-15)18-9-19-14/h9,11,15,17H,2-8H2,1H3,(H,18,19)
• InChIKey: JXFUKPMWGLMFMI-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-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 4-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6021104
• LogD (pH = 7.4): -0.37414822
• Log P: -0.26703483
• 摩尔折射率: 88.6843 cm^3
• 极化性: 33.209755 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.76
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 3