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

• ChemBase ID: 492459
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: c1(nc(c(o1)C)CN1C(CCn2cncc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cncc1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-16-20(24-21(27-16)18-7-2-3-8-19(18)22)14-26-11-5-4-6-17(26)9-12-25-13-10-23-15-25/h2-3,7-8,10,13,15,17H,4-6,9,11-12,14H2,1H3
• InChIKey: UOXVWZASDOIPRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.60731435
• LogD (pH = 7.4): 2.5679774
• Log P: 3.6434019
• Molar Refractivity: 118.4621 cm^3
• Polarizability: 42.08473 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.76
• LOG S: -3.8
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6