N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-methanesulfonylpiperazine-1-carboxamide

• ChemBase编号: 555760
• 分子式: C15H19FN4O4S
• 平均质量: 370.3991632
• 单一同位素质量: 370.11110433
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2c3NC(=O)CCc3cc(c2)F)CC1)C
• Canonical SMILES: O=C1CCc2c(N1)c(cc(c2)F)NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H19FN4O4S/c1-25(23,24)20-6-4-19(5-7-20)15(22)17-12-9-11(16)8-10-2-3-13(21)18-14(10)12/h8-9H,2-7H2,1H3,(H,17,22)(H,18,21)
• InChIKey: KWNQKMURKYRVQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-methanesulfonylpiperazine-1-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)-4-methanesulfonylpiperazine-1-carboxamide
• 别名: N-(6-fluoro-2-oxo-1,2,3,4-tetrahydroquinolin-8-yl)-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.859872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4201097
• LogD (pH = 7.4): -0.42012382
• Log P: -0.4201095
• 摩尔折射率: 91.6577 cm^3
• 极化性: 34.164616 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 1
• 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: 98.82 Å^2
• 可自由旋转的化学键: 1