1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

• ChemBase ID: 747368
• Molecular Formular: C23H23ClN2O3
• Molecular Mass: 410.89332
• Monoisotopic Mass: 410.13972029
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)c1ccccc1)c1c(cc2c(c1)OCO2)Cl
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)c1ccccc1)c1cc2OCOc2cc1Cl
• InChI: InChI=1S/C23H23ClN2O3/c1-15-20(13-26-9-7-17(8-10-26)16-5-3-2-4-6-16)25-23(29-15)18-11-21-22(12-19(18)24)28-14-27-21/h2-6,11-12,17H,7-10,13-14H2,1H3
• InChIKey: LUXNLXKCNJVPCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• IUPAC Traditional name: 1-{[2-(6-chloro-2H-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine
• Synonyms: 1-{[2-(6-chloro-1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-phenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0821233
• LogD (pH = 7.4): 3.8550265
• Log P: 4.6608047
• Molar Refractivity: 122.3965 cm^3
• Polarizability: 44.055244 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -4.59
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4