4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide

• ChemBase编号: 416778
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: C(=O)(N1CCC(Cc2nc(on2)C)CC1)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C19H22N6O2/c1-12-10-15-16(4-3-5-17(15)23-22-12)21-19(26)25-8-6-14(7-9-25)11-18-20-13(2)27-24-18/h3-5,10,14H,6-9,11H2,1-2H3,(H,21,26)
• InChIKey: SVRLLCVUVKOUNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(3-methylcinnolin-5-yl)piperidine-1-carboxamide
• 别名: N-(3-methylcinnolin-5-yl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.536571
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.670426
• LogD (pH = 7.4): 1.6732726
• Log P: 1.6733121
• 摩尔折射率: 103.8197 cm^3
• 极化性: 38.71266 Å^3
• 极化表面积: 97.04 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: 1
• Log P: 0.4
• LOG S: -2.21
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 3