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

• ChemBase ID: 327001
• Molecular Formular: C19H22N4O4
• Molecular Mass: 370.40238
• Monoisotopic Mass: 370.1641052
• SMILES: c1(oc(nn1)C)N1CCC(Cc2cc(no2)c2cc(OC)ccc2)(CC1)O
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)c1nnc(o1)C
• InChI: InChI=1S/C19H22N4O4/c1-13-20-21-18(26-13)23-8-6-19(24,7-9-23)12-16-11-17(22-27-16)14-4-3-5-15(10-14)25-2/h3-5,10-11,24H,6-9,12H2,1-2H3
• InChIKey: CTEHJPRATQBZRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291632
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0562527
• LogD (pH = 7.4): 1.0562562
• Log P: 1.0562563
• Molar Refractivity: 100.965 cm^3
• Polarizability: 38.27409 Å^3
• Polar Surface Area: 97.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.29
• LOG S: -3.89
• Polar Surface Area: 97.65 Å^2
• Rotatable Bonds: 5