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

• ChemBase ID: 839771
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1c(onc1CN1CC(c2n(ccn2)Cc2ccccc2)CCC1)C1CC1
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1C1CCCN(C1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C21H25N5O/c1-2-5-16(6-3-1)13-26-12-10-22-20(26)18-7-4-11-25(14-18)15-19-23-21(27-24-19)17-8-9-17/h1-3,5-6,10,12,17-18H,4,7-9,11,13-15H2
• InChIKey: AEWFQFKXRPYVLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7835418
• LogD (pH = 7.4): 3.3462286
• Log P: 3.49669
• Molar Refractivity: 105.1144 cm^3
• Polarizability: 39.683155 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: 2.13
• LOG S: -2.66
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 6