6-fluoro-4-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one

• ChemBase编号: 658268
• 分子式: C17H16FN5O2
• 平均质量: 341.3396432
• 单一同位素质量: 341.128803
• SMILES: c1(C(=O)N2CC(c3nnc[nH]3)CCC2)c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)N1CCCC(C1)c1nnc[nH]1
• InChI: InChI=1S/C17H16FN5O2/c18-11-3-4-14-12(6-11)13(7-15(24)21-14)17(25)23-5-1-2-10(8-23)16-19-9-20-22-16/h3-4,6-7,9-10H,1-2,5,8H2,(H,21,24)(H,19,20,22)
• InChIKey: QSDPWIBJABFEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[3-(4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[3-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.861379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3408627
• LogD (pH = 7.4): 0.33974445
• Log P: 0.3410937
• 摩尔折射率: 92.3643 cm^3
• 极化性: 32.955254 Å^3
• 极化表面积: 90.98 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: 0.47
• LOG S: -2.09
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2