4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidin-4-ol

• ChemBase ID: 466925
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: n1c(cc(o1)CC1(CCN(Cc2oc(c3[nH]ncc3)cc2)CC1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1ccc(o1)c1ccn[nH]1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C23H24N4O3/c28-23(15-19-14-21(26-30-19)17-4-2-1-3-5-17)9-12-27(13-10-23)16-18-6-7-22(29-18)20-8-11-24-25-20/h1-8,11,14,28H,9-10,12-13,15-16H2,(H,24,25)
• InChIKey: IEIUOJVERZUUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(1H-pyrazol-5-yl)furan-2-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-{[5-(2H-pyrazol-3-yl)furan-2-yl]methyl}piperidin-4-ol
• Synonyms: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.223845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.33868954
• LogD (pH = 7.4): 1.4226619
• Log P: 2.1101842
• Molar Refractivity: 114.7458 cm^3
• Polarizability: 45.718086 Å^3
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.6
• LOG S: -5.22
• Polar Surface Area: 91.32 Å^2
• Rotatable Bonds: 6