3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one

• ChemBase编号: 657826
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C19H25N5O3/c1-2-24-16(21-22-19(24)27)12-7-9-23(10-8-12)18(26)14-11-13-5-3-4-6-15(13)20-17(14)25/h11-12H,2-10H2,1H3,(H,20,25)(H,22,27)
• InChIKey: PAHUVCHFZLCCLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2,5,6,7,8-hexahydroquinolin-2-one
• IUPAC传统名: 3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-5,6,7,8-tetrahydro-1H-quinolin-2-one
• 别名: 3-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-5,6,7,8-tetrahydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.37879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5103898
• LogD (pH = 7.4): 0.5099786
• Log P: 0.5103956
• 摩尔折射率: 101.7082 cm^3
• 极化性: 37.873066 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: 0.5
• LOG S: -2.33
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 3