2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,3-benzoxazole

• ChemBase ID: 479292
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(no2)CCC)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H22N4O2/c1-2-6-16-20-17(24-21-16)12-22-10-5-7-13(11-22)18-19-14-8-3-4-9-15(14)23-18/h3-4,8-9,13H,2,5-7,10-12H2,1H3
• InChIKey: NIBLNCBCHIOULF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,3-benzoxazole
• IUPAC Traditional name: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}-1,3-benzoxazole
• Synonyms: 2-{1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6716952
• LogD (pH = 7.4): 3.247713
• Log P: 3.527752
• Molar Refractivity: 91.1441 cm^3
• Polarizability: 35.73679 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.45
• LOG S: -3.02
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 3