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

• ChemBase编号: 663098
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1c([nH]nc1C)C1CN(C(=O)Nc2c3nc(ccc3ccc2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)Nc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C19H22N6O/c1-12-8-9-14-5-3-7-16(17(14)20-12)22-19(26)25-10-4-6-15(11-25)18-21-13(2)23-24-18/h3,5,7-9,15H,4,6,10-11H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: AKLQIOJBCGNZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.074987
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5933263
• LogD (pH = 7.4): 2.5982926
• Log P: 2.6072958
• 摩尔折射率: 101.4727 cm^3
• 极化性: 38.63971 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.21
• LOG S: -3.64
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 2