1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-ethylpiperidine

• ChemBase ID: 439478
• Molecular Formular: C17H22ClN3O
• Molecular Mass: 319.82908
• Monoisotopic Mass: 319.14514002
• SMILES: n1c(onc1Cc1c(Cl)cccc1)CN1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1Cc1onc(n1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H22ClN3O/c1-2-14-8-5-6-10-21(14)12-17-19-16(20-22-17)11-13-7-3-4-9-15(13)18/h3-4,7,9,14H,2,5-6,8,10-12H2,1H3
• InChIKey: YBMLEWBAYFLSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-ethylpiperidine
• IUPAC Traditional name: 1-({3-[(2-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-ethylpiperidine
• Synonyms: 1-{[3-(2-chlorobenzyl)-1,2,4-oxadiazol-5-yl]methyl}-2-ethylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.405286
• LogD (pH = 7.4): 4.0755496
• Log P: 4.473325
• Molar Refractivity: 89.7797 cm^3
• Polarizability: 34.186993 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.12
• LOG S: -2.93
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 4