1-[(5-propylfuran-2-yl)methyl]-4-(1H-pyrazol-3-yl)piperidine

• ChemBase ID: 734775
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: n1c(cc[nH]1)C1CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1cc[nH]n1
• InChI: InChI=1S/C16H23N3O/c1-2-3-14-4-5-15(20-14)12-19-10-7-13(8-11-19)16-6-9-17-18-16/h4-6,9,13H,2-3,7-8,10-12H2,1H3,(H,17,18)
• InChIKey: IOSUSKRCGFKZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.13967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.039295956
• LogD (pH = 7.4): 1.8026377
• Log P: 2.846798
• Molar Refractivity: 81.3414 cm^3
• Polarizability: 30.805042 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: 2.62
• LOG S: -2.42
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5