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

• ChemBase ID: 832252
• Molecular Formular: C24H28N2O4
• Molecular Mass: 408.49012
• Monoisotopic Mass: 408.20490739
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1CC(CO)(CO)CCC1
• Canonical SMILES: OCC1(CO)CCCN(C1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H28N2O4/c1-18-22(14-26-12-6-11-24(15-26,16-27)17-28)25-23(29-18)19-7-5-10-21(13-19)30-20-8-3-2-4-9-20/h2-5,7-10,13,27-28H,6,11-12,14-17H2,1H3
• InChIKey: XOOIMUIGVRQDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.700164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8328524
• LogD (pH = 7.4): 2.4103665
• Log P: 2.694422
• Molar Refractivity: 125.8411 cm^3
• Polarizability: 45.441998 Å^3
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.51
• LOG S: -4.17
• Polar Surface Area: 78.96 Å^2
• Rotatable Bonds: 7