N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 478894
• Molecular Formular: C21H21F3N2O2
• Molecular Mass: 390.3988496
• Monoisotopic Mass: 390.15551258
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(c(ccc2F)C)F)C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C21H21F3N2O2/c1-13-5-7-18(23)17(20(13)24)10-25-21(28)15-6-8-19(27)26(12-15)11-14-3-2-4-16(22)9-14/h2-5,7,9,15H,6,8,10-12H2,1H3,(H,25,28)
• InChIKey: OTMMLZMZODPGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• Synonyms: N-(2,6-difluoro-3-methylbenzyl)-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.623828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2744942
• LogD (pH = 7.4): 3.2744942
• Log P: 3.2744944
• Molar Refractivity: 99.476 cm^3
• Polarizability: 37.203827 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.36
• LOG S: -4.62
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5