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

• ChemBase ID: 771498
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C22H31N3O2/c1-16-5-3-6-18(13-16)22-23-21(17(2)27-22)15-24-11-8-19(9-12-24)25-10-4-7-20(26)14-25/h3,5-6,13,19-20,26H,4,7-12,14-15H2,1-2H3
• InChIKey: FIHLKXJOQIYUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-4-yl)piperidin-3-ol
• Synonyms: 1'-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-1,4'-bipiperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886017
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6116198
• LogD (pH = 7.4): 0.13863337
• Log P: 2.4780276
• Molar Refractivity: 119.035 cm^3
• Polarizability: 42.589706 Å^3
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -3.42
• Polar Surface Area: 52.74 Å^2
• Rotatable Bonds: 4