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

• ChemBase ID: 792993
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c(C2CN(Cc3nc(oc3)C)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: Cc1occ(n1)CN1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-22-19(14-25-15)13-24-9-5-8-17(12-24)20-18(11-21-23-20)10-16-6-3-2-4-7-16/h2-4,6-7,11,14,17H,5,8-10,12-13H2,1H3,(H,21,23)
• InChIKey: KAERFGMULDOIIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5014613
• LogD (pH = 7.4): 2.1841903
• Log P: 2.611842
• Molar Refractivity: 99.2945 cm^3
• Polarizability: 37.594727 Å^3
• Polar Surface Area: 57.95 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: 2.29
• LOG S: -2.6
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5