N-[(2,4-difluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 516709
• Molecular Formular: C18H20F2N2O2
• Molecular Mass: 334.3604064
• Monoisotopic Mass: 334.14928433
• SMILES: C1(C(=O)NCc2c(cc(cc2)F)F)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc(cc1F)F
• InChI: InChI=1S/C18H20F2N2O2/c19-15-6-5-13(17(20)9-15)10-21-18(23)14-3-1-7-22(11-14)12-16-4-2-8-24-16/h2,4-6,8-9,14H,1,3,7,10-12H2,(H,21,23)
• InChIKey: LTJABVKUEPXGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(2,4-difluorobenzyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807758
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29199445
• LogD (pH = 7.4): 1.4481466
• Log P: 2.6305177
• Molar Refractivity: 86.9838 cm^3
• Polarizability: 32.90288 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.17
• LOG S: -3.49
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5