N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 674888
• Molecular Formular: C18H25F3N2O3
• Molecular Mass: 374.3979096
• Monoisotopic Mass: 374.18172733
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C18H25F3N2O3/c1-13-4-6-15(26-13)11-22-16(24)7-5-14-3-2-10-23(12-14)17(25)8-9-18(19,20)21/h4,6,14H,2-3,5,7-12H2,1H3,(H,22,24)
• InChIKey: GPPISBUBKRXKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(5-methylfuran-2-yl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• Synonyms: N-[(5-methyl-2-furyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9375786
• LogD (pH = 7.4): 1.9375783
• Log P: 1.9375789
• Molar Refractivity: 90.6236 cm^3
• Polarizability: 33.9626 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.9
• LOG S: -4.6
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7