1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 498579
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(oc(cc1)C)C(CCN1CCC(c2n[nH]cc2)CC1)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCC(CC1)c1n[nH]cc1)C
• InChI: InChI=1S/C17H25N3O/c1-13(17-4-3-14(2)21-17)6-10-20-11-7-15(8-12-20)16-5-9-18-19-16/h3-5,9,13,15H,6-8,10-12H2,1-2H3,(H,18,19)
• InChIKey: LWNFWXMYJVFGOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-[3-(5-methylfuran-2-yl)butyl]-4-(1H-pyrazol-3-yl)piperidine
• Synonyms: 1-[3-(5-methyl-2-furyl)butyl]-4-(1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.139673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.43601087
• LogD (pH = 7.4): 1.0966485
• Log P: 2.8220022
• Molar Refractivity: 86.198 cm^3
• Polarizability: 32.57368 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: 2.98
• LOG S: -2.83
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5