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

• ChemBase ID: 415119
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(onc(c1)C)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C14H20N4O/c1-10-8-15-16-14(10)12-3-5-18(6-4-12)9-13-7-11(2)17-19-13/h7-8,12H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: AEKBLLNQGHXNRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(3-methyl-1,2-oxazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine
• Synonyms: 1-[(3-methylisoxazol-5-yl)methyl]-4-(4-methyl-1H-pyrazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.384714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8363774
• LogD (pH = 7.4): 0.91658115
• Log P: 1.549237
• Molar Refractivity: 75.628 cm^3
• Polarizability: 28.007969 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.72
• LOG S: -0.71
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3