N-(2-fluoro-5-methanesulfonamidophenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

• ChemBase编号: 715317
• 分子式: C17H25FN4O3S
• 平均质量: 384.4688032
• 单一同位素质量: 384.1631399
• SMILES: N1(C(=O)Nc2cc(NS(=O)(=O)C)ccc2F)CC(N2C(C)CCCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCCCC1C)Nc1cc(ccc1F)NS(=O)(=O)C
• InChI: InChI=1S/C17H25FN4O3S/c1-12-5-3-4-8-22(12)14-10-21(11-14)17(23)19-16-9-13(6-7-15(16)18)20-26(2,24)25/h6-7,9,12,14,20H,3-5,8,10-11H2,1-2H3,(H,19,23)
• InChIKey: PPGDLKMBTJOODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-5-methanesulfonamidophenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC传统名: N-(2-fluoro-5-methanesulfonamidophenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• 别名: N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.688964
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.415553
• LogD (pH = 7.4): 0.34197006
• Log P: 0.9037345
• 摩尔折射率: 98.5718 cm^3
• 极化性: 38.042904 Å^3
• 极化表面积: 81.75 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: 1.54
• LOG S: -3.32
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 3