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

• ChemBase ID: 768330
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: c1(nc(c(o1)C)CN1CCC(Cn2c(ncc2)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCC(CC1)Cn1ccnc1C)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-15-20(24-21(27-15)18-5-3-4-6-19(18)22)14-25-10-7-17(8-11-25)13-26-12-9-23-16(26)2/h3-6,9,12,17H,7-8,10-11,13-14H2,1-2H3
• InChIKey: MTAQFQUUISRAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.034119956
• LogD (pH = 7.4): 2.38555
• Log P: 3.265136
• Molar Refractivity: 118.4752 cm^3
• Polarizability: 42.00723 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -3.51