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

• ChemBase ID: 703313
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: n1c(noc1CC(C)C)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: CC(Cc1onc(n1)CN1CCCCC1CCn1ccnc1C)C
• InChI: InChI=1S/C18H29N5O/c1-14(2)12-18-20-17(21-24-18)13-23-9-5-4-6-16(23)7-10-22-11-8-19-15(22)3/h8,11,14,16H,4-7,9-10,12-13H2,1-3H3
• InChIKey: PPOMONCOEQXBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• IUPAC Traditional name: 2-[2-(2-methylimidazol-1-yl)ethyl]-1-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}piperidine
• Synonyms: 1-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39790145
• LogD (pH = 7.4): 2.4490898
• Log P: 2.792613
• Molar Refractivity: 96.0035 cm^3
• Polarizability: 36.347527 Å^3
• Polar Surface Area: 59.98 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: 2.33
• LOG S: -2.6
• Polar Surface Area: 59.98 Å^2
• Rotatable Bonds: 7