N-(3,4-difluorophenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine

• ChemBase ID: 788528
• Molecular Formular: C17H18F2N2O2
• Molecular Mass: 320.3338264
• Monoisotopic Mass: 320.13363427
• SMILES: c1(C(=O)N2CC(Nc3cc(c(cc3)F)F)CCC2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1F)NC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C17H18F2N2O2/c1-11-14(6-8-23-11)17(22)21-7-2-3-13(10-21)20-12-4-5-15(18)16(19)9-12/h4-6,8-9,13,20H,2-3,7,10H2,1H3
• InChIKey: DDLAXRQZESSNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-difluorophenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• IUPAC Traditional name: N-(3,4-difluorophenyl)-1-(2-methylfuran-3-carbonyl)piperidin-3-amine
• Synonyms: N-(3,4-difluorophenyl)-1-(2-methyl-3-furoyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6238635
• LogD (pH = 7.4): 2.6363509
• Log P: 2.6365125
• Molar Refractivity: 84.5197 cm^3
• Polarizability: 30.443792 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: 3.3
• LOG S: -4.58
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 3