N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide

• ChemBase ID: 390169
• Molecular Formular: C23H25FN4O4
• Molecular Mass: 440.4674032
• Monoisotopic Mass: 440.18598352
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CC(COc3c(F)cccc3)CCC2)c(occ1)C
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1F)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C23H25FN4O4/c1-16-19(8-10-31-16)23(30)26-18-11-25-28(13-18)14-22(29)27-9-4-5-17(12-27)15-32-21-7-3-2-6-20(21)24/h2-3,6-8,10-11,13,17H,4-5,9,12,14-15H2,1H3,(H,26,30)
• InChIKey: GEALBBYVGJNIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(1-{2-[3-(2-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-methylfuran-3-carboxamide
• Synonyms: N-[1-(2-{3-[(2-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-2-methyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985253
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.248244
• LogD (pH = 7.4): 2.2482598
• Log P: 2.248261
• Molar Refractivity: 128.778 cm^3
• Polarizability: 43.616108 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.4
• LOG S: -5.32
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 7