N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 674205
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NC1CC(=O)Nc2c1cccc2
• Canonical SMILES: O=C1CC(NC(=O)c2nnn(c2)CCN2CCCCC2)c2c(N1)cccc2
• InChI: InChI=1S/C19H24N6O2/c26-18-12-16(14-6-2-3-7-15(14)20-18)21-19(27)17-13-25(23-22-17)11-10-24-8-4-1-5-9-24/h2-3,6-7,13,16H,1,4-5,8-12H2,(H,20,26)(H,21,27)
• InChIKey: SCEISAQHAPOQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-[2-(piperidin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1-[2-(piperidin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-oxo-1,2,3,4-tetrahydro-4-quinolinyl)-1-[2-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.408245
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6339463
• LogD (pH = 7.4): 0.10031075
• Log P: 1.3096997
• 摩尔折射率: 114.3687 cm^3
• 极化性: 38.322994 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -3.47
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5