1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 853881
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c(C2CN(Cc3oc(cc3)COC)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C25H27N3O2/c1-29-17-21-12-11-20(30-21)16-28-13-5-8-19(15-28)25-24(14-26-27-25)23-10-4-7-18-6-2-3-9-22(18)23/h2-4,6-7,9-12,14,19H,5,8,13,15-17H2,1H3,(H,26,27)
• InChIKey: VGYKSUKVTWOMQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(naphthalen-1-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-{[5-(methoxymethyl)furan-2-yl]methyl}-3-[4-(naphthalen-1-yl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-{[5-(methoxymethyl)-2-furyl]methyl}-3-[4-(1-naphthyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7007186
• LogD (pH = 7.4): 2.3244383
• Log P: 3.8663466
• Molar Refractivity: 120.3513 cm^3
• Polarizability: 48.265408 Å^3
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.25
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 5