3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide

• ChemBase ID: 764576
• Molecular Formular: C20H23F2N3O
• Molecular Mass: 359.4129264
• Monoisotopic Mass: 359.18091881
• SMILES: C(=O)(Nc1c(cccc1C)C)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H23F2N3O/c1-13-5-3-6-14(2)19(13)24-20(26)25-10-4-7-16(12-25)23-15-8-9-17(21)18(22)11-15/h3,5-6,8-9,11,16,23H,4,7,10,12H2,1-2H3,(H,24,26)
• InChIKey: OBTXQFBLQNMQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• IUPAC Traditional name: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)piperidine-1-carboxamide
• Synonyms: 3-[(3,4-difluorophenyl)amino]-N-(2,6-dimethylphenyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.794301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3643136
• LogD (pH = 7.4): 4.3769097
• Log P: 4.377073
• Molar Refractivity: 101.4003 cm^3
• Polarizability: 36.58816 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 2
• Log P: 3.54
• LOG S: -5.42
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3