1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 501952
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n1c(noc1CCC(=O)N1C(CCn2c(ncc2)C)CCCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H27N5O2/c1-17-23-13-16-26(17)15-12-19-9-5-6-14-27(19)21(28)11-10-20-24-22(25-29-20)18-7-3-2-4-8-18/h2-4,7-8,13,16,19H,5-6,9-12,14-15H2,1H3
• InChIKey: ZZECDYGDBAGMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{2-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7409984
• LogD (pH = 7.4): 2.591391
• Log P: 2.8429463
• Molar Refractivity: 122.0936 cm^3
• Polarizability: 42.78255 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.01
• LOG S: -4.64
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 7