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

• ChemBase ID: 315900
• Molecular Formular: C17H27N5O
• Molecular Mass: 317.42918
• Monoisotopic Mass: 317.22156051
• SMILES: n1(c(ncc1)C(C)C)C(c1nc(no1)CC1CCN(CC1)C)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C17H27N5O/c1-12(2)16-18-7-10-22(16)13(3)17-19-15(20-23-17)11-14-5-8-21(4)9-6-14/h7,10,12-14H,5-6,8-9,11H2,1-4H3
• InChIKey: BIIVDXUNUVPPJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3885982
• LogD (pH = 7.4): 1.2084658
• Log P: 2.811348
• Molar Refractivity: 91.527 cm^3
• Polarizability: 34.507683 Å^3
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.66
• LOG S: -1.93
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 5