N-(2,4-difluorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide

• ChemBase ID: 425989
• Molecular Formular: C14H18F2N2O3S
• Molecular Mass: 332.3661264
• Monoisotopic Mass: 332.10061989
• SMILES: C(=O)(N1CC(CS(=O)(=O)C)CCC1)Nc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)NC(=O)N1CCCC(C1)CS(=O)(=O)C
• InChI: InChI=1S/C14H18F2N2O3S/c1-22(20,21)9-10-3-2-6-18(8-10)14(19)17-13-5-4-11(15)7-12(13)16/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,17,19)
• InChIKey: KSQIKZXQPNHWLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,4-difluorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(2,4-difluorophenyl)-3-(methanesulfonylmethyl)piperidine-1-carboxamide
• Synonyms: N-(2,4-difluorophenyl)-3-[(methylsulfonyl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.528891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8001779
• LogD (pH = 7.4): 0.8001476
• Log P: 0.8001783
• Molar Refractivity: 80.4561 cm^3
• Polarizability: 30.369644 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.46
• LOG S: -2.02
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3