N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-methanesulfonylpiperazine-1-carboxamide

• ChemBase编号: 535280
• 分子式: C14H19FN4O4S
• 平均质量: 358.3884632
• 单一同位素质量: 358.11110433
• SMILES: S(=O)(=O)(N1CCN(C(=O)Nc2cc(C(=O)NC)c(cc2)F)CC1)C
• Canonical SMILES: CNC(=O)c1cc(ccc1F)NC(=O)N1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C14H19FN4O4S/c1-16-13(20)11-9-10(3-4-12(11)15)17-14(21)18-5-7-19(8-6-18)24(2,22)23/h3-4,9H,5-8H2,1-2H3,(H,16,20)(H,17,21)
• InChIKey: OMJBPVZPZFYWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-methanesulfonylpiperazine-1-carboxamide
• IUPAC传统名: N-[4-fluoro-3-(methylcarbamoyl)phenyl]-4-methanesulfonylpiperazine-1-carboxamide
• 别名: N-{4-fluoro-3-[(methylamino)carbonyl]phenyl}-4-(methylsulfonyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.718657
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88916624
• LogD (pH = 7.4): -0.8891681
• Log P: -0.8891662
• 摩尔折射率: 87.5049 cm^3
• 极化性: 32.86159 Å^3
• 极化表面积: 98.82 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: -0.97
• LOG S: -2.29
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2