1-(5-phenoxyfuran-2-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

• ChemBase ID: 367251
• Molecular Formular: C25H23N3O3
• Molecular Mass: 413.46842
• Monoisotopic Mass: 413.17394161
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2oc(cc2)Oc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C25H23N3O3/c29-25(22-13-14-23(31-22)30-20-11-5-2-6-12-20)28-15-7-10-19(17-28)24-21(16-26-27-24)18-8-3-1-4-9-18/h1-6,8-9,11-14,16,19H,7,10,15,17H2,(H,26,27)
• InChIKey: HJMKEAXKRURPFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenoxyfuran-2-carbonyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine
• IUPAC Traditional name: 1-(5-phenoxyfuran-2-carbonyl)-3-(4-phenyl-2H-pyrazol-3-yl)piperidine
• Synonyms: 1-(5-phenoxy-2-furoyl)-3-(4-phenyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0271997
• LogD (pH = 7.4): 4.027265
• Log P: 4.0272655
• Molar Refractivity: 118.2797 cm^3
• Polarizability: 46.195297 Å^3
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -6.72
• Polar Surface Area: 71.36 Å^2
• Rotatable Bonds: 5