N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

• ChemBase编号: 834539
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Nc2c3c(cc(c2)OC)cccn3)CC1
• Canonical SMILES: COc1cc(NC(=O)N2CCC(CC2)c2[nH]nc(n2)C)c2c(c1)cccn2
• InChI: InChI=1S/C19H22N6O2/c1-12-21-18(24-23-12)13-5-8-25(9-6-13)19(26)22-16-11-15(27-2)10-14-4-3-7-20-17(14)16/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: GAYKGDUFYBQMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(6-methoxyquinolin-8-yl)-4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(6-methoxyquinolin-8-yl)-4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.135203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0599349
• LogD (pH = 7.4): 2.0567932
• Log P: 2.0645442
• 摩尔折射率: 103.4984 cm^3
• 极化性: 39.39605 Å^3
• 极化表面积: 96.03 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.83
• 极化表面积: 96.03 Å^2
• 可自由旋转的化学键: 3