N-[1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide

• ChemBase ID: 377183
• Molecular Formular: C24H30N4O2
• Molecular Mass: 406.5206
• Monoisotopic Mass: 406.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c3occc3)cccc2)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C24H30N4O2/c1-24(2,3)23(29)26-22-10-13-25-28(22)19-11-14-27(15-12-19)17-18-7-4-5-8-20(18)21-9-6-16-30-21/h4-10,13,16,19H,11-12,14-15,17H2,1-3H3,(H,26,29)
• InChIKey: QOOVKOWOBPZTAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-2,2-dimethylpropanamide
• IUPAC Traditional name: N-[2-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-2,2-dimethylpropanamide
• Synonyms: N-(1-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92551357
• LogD (pH = 7.4): 2.6147099
• Log P: 3.986395
• Molar Refractivity: 130.3709 cm^3
• Polarizability: 46.729645 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.74
• LOG S: -5.46
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 6