4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide

• ChemBase ID: 353028
• Molecular Formular: C14H19F2N3O4S
• Molecular Mass: 363.3801664
• Monoisotopic Mass: 363.10643354
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CCC(CC2)(F)F)ccc1OC)C
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)C)NC(=O)N1CCC(CC1)(F)F
• InChI: InChI=1S/C14H19F2N3O4S/c1-23-12-4-3-10(9-11(12)18-24(2,21)22)17-13(20)19-7-5-14(15,16)6-8-19/h3-4,9,18H,5-8H2,1-2H3,(H,17,20)
• InChIKey: APMWOKGTINLRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-(3-methanesulfonamido-4-methoxyphenyl)piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-{4-methoxy-3-[(methylsulfonyl)amino]phenyl}piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.493584
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6060717
• LogD (pH = 7.4): 0.39139682
• Log P: 0.6099547
• Molar Refractivity: 84.1401 cm^3
• Polarizability: 32.340588 Å^3
• Polar Surface Area: 87.74 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: 0.46
• LOG S: -2.24
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3