1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-4-phenylpiperidine

• ChemBase ID: 321744
• Molecular Formular: C23H24N2O3S
• Molecular Mass: 408.51326
• Monoisotopic Mass: 408.15076364
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)N1CCC(CC1)c1ccccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H24N2O3S/c1-29-22-10-6-5-9-21(22)27-16-19-15-20(24-28-19)23(26)25-13-11-18(12-14-25)17-7-3-2-4-8-17/h2-10,15,18H,11-14,16H2,1H3
• InChIKey: JKZXHWLSGCOYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-4-phenylpiperidine
• IUPAC Traditional name: 1-{5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carbonyl}-4-phenylpiperidine
• Synonyms: 1-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]-4-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.407843
• LogD (pH = 7.4): 4.407843
• Log P: 4.407843
• Molar Refractivity: 116.4976 cm^3
• Polarizability: 44.223145 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.58
• LOG S: -6.22
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 5