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

• ChemBase ID: 399560
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: n1c(cc(o1)CC1(CCN(CC1)C1CCC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)C1CCC1
• InChI: InChI=1S/C20H26N2O3/c1-24-17-7-2-4-15(12-17)19-13-18(25-21-19)14-20(23)8-10-22(11-9-20)16-5-3-6-16/h2,4,7,12-13,16,23H,3,5-6,8-11,14H2,1H3
• InChIKey: UWDLVUCCBHJLQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29338
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.771707
• LogD (pH = 7.4): 0.9187328
• Log P: 2.2865148
• Molar Refractivity: 97.4391 cm^3
• Polarizability: 38.807148 Å^3
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -3.94
• Polar Surface Area: 58.73 Å^2
• Rotatable Bonds: 4