1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}-3-phenylpiperidine

• ChemBase ID: 591973
• Molecular Formular: C20H22N2OS
• Molecular Mass: 338.46648
• Monoisotopic Mass: 338.14528433
• SMILES: c1(nc(c(o1)C)CN1CC(c2ccccc2)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC(C1)c1ccccc1)c1cscc1
• InChI: InChI=1S/C20H22N2OS/c1-15-19(21-20(23-15)18-9-11-24-14-18)13-22-10-5-8-17(12-22)16-6-3-2-4-7-16/h2-4,6-7,9,11,14,17H,5,8,10,12-13H2,1H3
• InChIKey: VYTQJPSKRPQFQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3731942
• LogD (pH = 7.4): 3.1143267
• Log P: 4.291922
• Molar Refractivity: 108.8536 cm^3
• Polarizability: 38.38349 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.64
• LOG S: -4.96
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4