N-(3,4-difluorophenyl)-1-(furan-3-carbonyl)piperidin-3-amine

• ChemBase ID: 737935
• Molecular Formular: C16H16F2N2O2
• Molecular Mass: 306.3072464
• Monoisotopic Mass: 306.1179842
• SMILES: C(=O)(N1CC(Nc2cc(c(cc2)F)F)CCC1)c1cocc1
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)C(=O)c1cocc1
• InChI: InChI=1S/C16H16F2N2O2/c17-14-4-3-12(8-15(14)18)19-13-2-1-6-20(9-13)16(21)11-5-7-22-10-11/h3-5,7-8,10,13,19H,1-2,6,9H2
• InChIKey: OBTQDODKZPWEOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(furan-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(furan-3-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(3-furoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.424302
• LogD (pH = 7.4): 2.4367895
• Log P: 2.4369512
• Molar Refractivity: 79.37 cm^3
• Polarizability: 28.692106 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.8
• LOG S: -4.06
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3