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

• ChemBase ID: 675361
• Molecular Formular: C22H23FN4O4
• Molecular Mass: 426.4408232
• Monoisotopic Mass: 426.17033346
• SMILES: c1(C(=O)Nc2cn(nc2)CC(=O)N2CCC(CC2)Oc2ccc(F)cc2)c(occ1)C
• Canonical SMILES: Fc1ccc(cc1)OC1CCN(CC1)C(=O)Cn1ncc(c1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C22H23FN4O4/c1-15-20(8-11-30-15)22(29)25-17-12-24-27(13-17)14-21(28)26-9-6-19(7-10-26)31-18-4-2-16(23)3-5-18/h2-5,8,11-13,19H,6-7,9-10,14H2,1H3,(H,25,29)
• InChIKey: LPLACMJACMJWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-methylfuran-3-carboxamide
• IUPAC Traditional name: N-(1-{2-[4-(4-fluorophenoxy)piperidin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-methylfuran-3-carboxamide
• Synonyms: N-(1-{2-[4-(4-fluorophenoxy)-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): 1.7460866
• LogD (pH = 7.4): 1.7461022
• Log P: 1.7461035
• Molar Refractivity: 124.0588 cm^3
• Polarizability: 41.786648 Å^3
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.98
• LOG S: -4.89
• Polar Surface Area: 89.6 Å^2
• Rotatable Bonds: 6