N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)butanediamide

• ChemBase ID: 534557
• Molecular Formular: C17H24FN3O4S
• Molecular Mass: 385.4535632
• Monoisotopic Mass: 385.14715548
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)S(=O)(=O)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H24FN3O4S/c1-12-3-4-14(18)15(11-12)20-17(23)6-5-16(22)19-13-7-9-21(10-8-13)26(2,24)25/h3-4,11,13H,5-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: UQDQZHKJMIJUHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)butanediamide
• IUPAC Traditional name: N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)succinamide
• Synonyms: N-(2-fluoro-5-methylphenyl)-N'-[1-(methylsulfonyl)piperidin-4-yl]succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.957796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.14258522
• LogD (pH = 7.4): -0.14259644
• Log P: -0.14258501
• Molar Refractivity: 97.1141 cm^3
• Polarizability: 37.291832 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.04
• LOG S: -3.36
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5