1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase ID: 476616
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: n1c(onc1C)C1CCN(Cc2occc2)CC1
• Canonical SMILES: Cc1noc(n1)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C13H17N3O2/c1-10-14-13(18-15-10)11-4-6-16(7-5-11)9-12-3-2-8-17-12/h2-3,8,11H,4-7,9H2,1H3
• InChIKey: XVEIFSHETILPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• Synonyms: 1-(2-furylmethyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5753356
• LogD (pH = 7.4): 1.1650866
• Log P: 1.719262
• Molar Refractivity: 68.469 cm^3
• Polarizability: 25.451355 Å^3
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.96
• LOG S: -0.82
• Polar Surface Area: 55.3 Å^2
• Rotatable Bonds: 3