1-(furan-3-ylmethyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 345979
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(c(C2CN(Cc3cocc3)CCC2)[nH]nc1)CC(C)C
• Canonical SMILES: CC(Cc1cn[nH]c1C1CCCN(C1)Cc1cocc1)C
• InChI: InChI=1S/C17H25N3O/c1-13(2)8-16-9-18-19-17(16)15-4-3-6-20(11-15)10-14-5-7-21-12-14/h5,7,9,12-13,15H,3-4,6,8,10-11H2,1-2H3,(H,18,19)
• InChIKey: OXZUQRGFRUVTHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-3-[4-(2-methylpropyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-3-[4-(2-methylpropyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(3-furylmethyl)-3-(4-isobutyl-1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.367632
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17327471
• LogD (pH = 7.4): 1.8767303
• Log P: 3.2034433
• Molar Refractivity: 86.2346 cm^3
• Polarizability: 32.64553 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.44
• LOG S: -3.07
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4