N-(furan-2-ylmethyl)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide

• ChemBase ID: 392239
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(c(c(n[nH]1)c1ccccc1)C)C(=O)N1CCC(C(=O)NCc2occc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1[nH]nc(c1C)c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C22H24N4O3/c1-15-19(16-6-3-2-4-7-16)24-25-20(15)22(28)26-11-9-17(10-12-26)21(27)23-14-18-8-5-13-29-18/h2-8,13,17H,9-12,14H2,1H3,(H,23,27)(H,24,25)
• InChIKey: AOOZETOLVQTGGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-(4-methyl-3-phenyl-1H-pyrazole-5-carbonyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1-(4-methyl-5-phenyl-2H-pyrazole-3-carbonyl)piperidine-4-carboxamide
• Synonyms: N-(2-furylmethyl)-1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.3164644
• LogD (pH = 7.4): 2.31628
• Log P: 2.3164842
• Molar Refractivity: 110.4044 cm^3
• Polarizability: 42.51511 Å^3
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 10.71679
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 0.88
• LOG S: -2.81
• Polar Surface Area: 91.23 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4