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

• ChemBase ID: 534978
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(Cc2oc(cc2)C2OCCCC2)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C21H31N3O2/c1-15(2)18-13-19(23-22-18)16-8-10-24(11-9-16)14-17-6-7-21(26-17)20-5-3-4-12-25-20/h6-7,13,15-16,20H,3-5,8-12,14H2,1-2H3,(H,22,23)
• InChIKey: PSPWMLIZTUJKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 4-(5-isopropyl-2H-pyrazol-3-yl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidine
• Synonyms: 4-(3-isopropyl-1H-pyrazol-5-yl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0339365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83155566
• LogD (pH = 7.4): 2.6067216
• Log P: 3.473113
• Molar Refractivity: 104.4688 cm^3
• Polarizability: 39.968098 Å^3
• Polar Surface Area: 54.29 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: 2.96
• LOG S: -3.33
• Polar Surface Area: 54.29 Å^2
• Rotatable Bonds: 5