4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 549679
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: n1c(noc1C1(CCNCC1)C)C1COCC1
• Canonical SMILES: CC1(CCNCC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H19N3O2/c1-12(3-5-13-6-4-12)11-14-10(15-17-11)9-2-7-16-8-9/h9,13H,2-8H2,1H3
• InChIKey: GJJMTLMTEWDERZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]piperidine
• Synonyms: 4-methyl-4-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.163003
• LogD (pH = 7.4): -1.1417677
• Log P: 1.1497358
• Molar Refractivity: 64.6675 cm^3
• Polarizability: 24.488987 Å^3
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -0.17
• Polar Surface Area: 60.18 Å^2
• Rotatable Bonds: 2