4-(2-methoxyphenoxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase ID: 337892
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1CCC(Oc2c(OC)cccc2)CC1)C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C22H26N2O3S/c1-15-8-9-21(28-15)22-23-18(16(2)26-22)14-24-12-10-17(11-13-24)27-20-7-5-4-6-19(20)25-3/h4-9,17H,10-14H2,1-3H3
• InChIKey: LAFOIWZBUPFRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]methyl}piperidine
• Synonyms: 4-(2-methoxyphenoxy)-1-{[5-methyl-2-(5-methyl-2-thienyl)-1,3-oxazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.460761
• LogD (pH = 7.4): 3.8986983
• Log P: 4.0798864
• Molar Refractivity: 121.4328 cm^3
• Polarizability: 43.416447 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -4.81
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 5