(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase ID: 681996
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c1-17-22(15-25-13-6-5-9-19(25)16-26)24-23(27-17)18-8-7-12-21(14-18)28-20-10-3-2-4-11-20/h2-4,7-8,10-12,14,19,26H,5-6,9,13,15-16H2,1H3
• InChIKey: ZTFPGSSIUBRTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC Traditional name: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}piperidin-2-yl)methanol
• Synonyms: (1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-2-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.111987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5786927
• LogD (pH = 7.4): 3.3156135
• Log P: 3.8826559
• Molar Refractivity: 119.3845 cm^3
• Polarizability: 42.98889 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.63
• LOG S: -4.04
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 6