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

• ChemBase ID: 771432
• Molecular Formular: C21H25ClN4O
• Molecular Mass: 384.9024
• Monoisotopic Mass: 384.17168912
• SMILES: c1(nc(c(o1)C)CN1C(CCn2nccc2)CCCC1)c1c(Cl)cccc1
• Canonical SMILES: Cc1oc(nc1CN1CCCCC1CCn1cccn1)c1ccccc1Cl
• InChI: InChI=1S/C21H25ClN4O/c1-16-20(24-21(27-16)18-8-2-3-9-19(18)22)15-25-12-5-4-7-17(25)10-14-26-13-6-11-23-26/h2-3,6,8-9,11,13,17H,4-5,7,10,12,14-15H2,1H3
• InChIKey: RVBLEKUYFGLHRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2013224
• LogD (pH = 7.4): 2.969413
• Log P: 3.9660559
• Molar Refractivity: 129.514 cm^3
• Polarizability: 42.078827 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: 4.09
• LOG S: -4.14
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6