2-[2-(1H-imidazol-1-yl)ethyl]-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

• ChemBase ID: 398328
• Molecular Formular: C23H30N4O2
• Molecular Mass: 394.5099
• Monoisotopic Mass: 394.23687622
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(CCn2cncc2)CCCC1
• Canonical SMILES: COc1ccc(cc1C)c1oc(c(n1)CN1CCCCC1CCn1cncc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17-14-19(7-8-22(17)28-3)23-25-21(18(2)29-23)15-27-11-5-4-6-20(27)9-12-26-13-10-24-16-26/h7-8,10,13-14,16,20H,4-6,9,11-12,15H2,1-3H3
• InChIKey: OPLANKBAPQZZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• IUPAC Traditional name: 2-[2-(imidazol-1-yl)ethyl]-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine
• Synonyms: 2-[2-(1H-imidazol-1-yl)ethyl]-1-{[2-(4-methoxy-3-methylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31190974
• LogD (pH = 7.4): 2.2699807
• Log P: 3.3951075
• Molar Refractivity: 125.1617 cm^3
• Polarizability: 44.4854 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.8
• LOG S: -3.99
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 6