4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 583365
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCOCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C21H28N2O4/c1-25-18-4-2-3-16(13-18)20-14-19(27-22-20)15-21(24)7-9-23(10-8-21)17-5-11-26-12-6-17/h2-4,13-14,17,24H,5-12,15H2,1H3
• InChIKey: ODABXRRSQHFFND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: 4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-(oxan-4-yl)piperidin-4-ol
• Synonyms: 4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-1-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293382
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8904958
• LogD (pH = 7.4): -0.32409465
• Log P: 1.3375677
• Molar Refractivity: 104.1024 cm^3
• Polarizability: 41.337296 Å^3
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.62
• LOG S: -3.44
• Polar Surface Area: 67.96 Å^2
• Rotatable Bonds: 4