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

• ChemBase ID: 715317
• Molecular Formular: C17H25FN4O3S
• Molecular Mass: 384.4688032
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-5-methanesulfonamidophenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-(2-fluoro-5-methanesulfonamidophenyl)-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide
• Synonyms: N-{2-fluoro-5-[(methylsulfonyl)amino]phenyl}-3-(2-methylpiperidin-1-yl)azetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.688964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.415553
• LogD (pH = 7.4): 0.34197006
• Log P: 0.9037345
• Molar Refractivity: 98.5718 cm^3
• Polarizability: 38.042904 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.54
• LOG S: -3.32
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3