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

• ChemBase ID: 789358
• Molecular Formular: C19H22FN3O3S
• Molecular Mass: 391.4596832
• Monoisotopic Mass: 391.1365908
• SMILES: S(=O)(=O)(N1CC(Nc2cc(F)ccc2)CCC1)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C19H22FN3O3S/c1-14(24)21-16-7-9-19(10-8-16)27(25,26)23-11-3-6-18(13-23)22-17-5-2-4-15(20)12-17/h2,4-5,7-10,12,18,22H,3,6,11,13H2,1H3,(H,21,24)
• InChIKey: UKIXIFFHRPVYSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.478437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1418402
• LogD (pH = 7.4): 2.1470375
• Log P: 2.1471045
• Molar Refractivity: 104.5827 cm^3
• Polarizability: 39.401634 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: 3.49
• LOG S: -4.92
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4