3-(1-benzyl-1H-imidazol-2-yl)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase ID: 832299
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(noc1CN1CC(c2n(ccn2)Cc2ccccc2)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN1CCCC(C1)c1nccn1Cc1ccccc1)C
• InChI: InChI=1S/C21H27N5O/c1-16(2)20-23-19(27-24-20)15-25-11-6-9-18(14-25)21-22-10-12-26(21)13-17-7-4-3-5-8-17/h3-5,7-8,10,12,16,18H,6,9,11,13-15H2,1-2H3
• InChIKey: CZWPUQMLYBYKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzyl-1H-imidazol-2-yl)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 3-(1-benzylimidazol-2-yl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• Synonyms: 3-(1-benzyl-1H-imidazol-2-yl)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6001797
• LogD (pH = 7.4): 3.6668794
• Log P: 3.9671245
• Molar Refractivity: 106.9166 cm^3
• Polarizability: 40.410507 Å^3
• Polar Surface Area: 59.98 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: 3.03
• LOG S: -3.44
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6