2-(2-methoxyethyl)-1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase ID: 452971
• Molecular Formular: C16H29N3O2
• Molecular Mass: 295.42036
• Monoisotopic Mass: 295.22597718
• SMILES: n1c(onc1CCC(C)C)CN1C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1Cc1onc(n1)CCC(C)C
• InChI: InChI=1S/C16H29N3O2/c1-13(2)7-8-15-17-16(21-18-15)12-19-10-5-4-6-14(19)9-11-20-3/h13-14H,4-12H2,1-3H3
• InChIKey: IKUNDSOSINSDAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyethyl)-1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC Traditional name: 2-(2-methoxyethyl)-1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• Synonyms: 2-(2-methoxyethyl)-1-{[3-(3-methylbutyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.98329407
• LogD (pH = 7.4): 2.637937
• Log P: 3.011395
• Molar Refractivity: 85.2668 cm^3
• Polarizability: 32.630245 Å^3
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.98
• LOG S: -1.8
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 6