N-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide

• ChemBase ID: 641020
• Molecular Formular: C19H21F2N3O3S
• Molecular Mass: 409.4501464
• Monoisotopic Mass: 409.12716899
• SMILES: S(=O)(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Nc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H21F2N3O3S/c1-13(25)22-14-4-7-17(8-5-14)28(26,27)24-10-2-3-16(12-24)23-15-6-9-18(20)19(21)11-15/h4-9,11,16,23H,2-3,10,12H2,1H3,(H,22,25)
• InChIKey: DONILPKJMYFUDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({3-[(3,4-difluorophenyl)amino]piperidin-1-yl}sulfonyl)phenyl]acetamide
• IUPAC Traditional name: N-(4-{3-[(3,4-difluorophenyl)amino]piperidin-1-ylsulfonyl}phenyl)acetamide
• Synonyms: N-[4-({3-[(3,4-difluorophenyl)amino]-1-piperidinyl}sulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2817662
• LogD (pH = 7.4): 2.289704
• Log P: 2.2898066
• Molar Refractivity: 104.7991 cm^3
• Polarizability: 39.142082 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.67
• LOG S: -5.26
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4