4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

• ChemBase ID: 624472
• Molecular Formular: C17H21F2N3O2
• Molecular Mass: 337.3643464
• Monoisotopic Mass: 337.16018337
• SMILES: C(=O)(N1CCC(CC1)(F)F)Nc1cc(N2C(=O)CCC2)ccc1C
• Canonical SMILES: O=C(N1CCC(CC1)(F)F)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C17H21F2N3O2/c1-12-4-5-13(22-8-2-3-15(22)23)11-14(12)20-16(24)21-9-6-17(18,19)7-10-21/h4-5,11H,2-3,6-10H2,1H3,(H,20,24)
• InChIKey: CMMCQSYGUYLXFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• IUPAC Traditional name: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide
• Synonyms: 4,4-difluoro-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2807045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2366877
• LogD (pH = 7.4): 2.236687
• Log P: 2.2366877
• Molar Refractivity: 86.9091 cm^3
• Polarizability: 32.09986 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.32
• LOG S: -2.79
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2