4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol

• ChemBase ID: 356881
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: n1c(cc(o1)CC1(CCN(CC1)CCCc1ccccc1)O)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)CCCc1ccccc1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C24H28N2O2/c27-24(19-22-18-23(25-28-22)21-11-5-2-6-12-21)13-16-26(17-14-24)15-7-10-20-8-3-1-4-9-20/h1-6,8-9,11-12,18,27H,7,10,13-17,19H2
• InChIKey: VFEQYRQJEWQWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol
• IUPAC Traditional name: 4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1-(3-phenylpropyl)piperidin-4-ol
• Synonyms: 4-[(3-phenyl-5-isoxazolyl)methyl]-1-(3-phenylpropyl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 113.1323 cm^3
• Polarizability: 44.742287 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.293635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88036776
• LogD (pH = 7.4): 2.5416777
• Log P: 3.9917557

供应商提供(Chembridge)

• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -5.51