4-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 569267
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)C2c3c(NC(=O)C2)cccc3)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)C1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C19H23N5O3/c1-2-24-17(21-22-19(24)27)12-7-9-23(10-8-12)18(26)14-11-16(25)20-15-6-4-3-5-13(14)15/h3-6,12,14H,2,7-11H2,1H3,(H,20,25)(H,22,27)
• InChIKey: WVYUGSLCLMRKGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.509405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6968509
• LogD (pH = 7.4): 0.69654274
• Log P: 0.6968548
• 摩尔折射率: 100.5905 cm^3
• 极化性: 37.608566 Å^3
• 极化表面积: 94.11 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.73
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 3