1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine

• ChemBase ID: 862221
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: n1c(noc1C1CCN(Cc2oc(cc2)C2OCCCC2)CC1)C(C)C
• Canonical SMILES: CC(c1noc(n1)C1CCN(CC1)Cc1ccc(o1)C1CCCCO1)C
• InChI: InChI=1S/C20H29N3O3/c1-14(2)19-21-20(26-22-19)15-8-10-23(11-9-15)13-16-6-7-18(25-16)17-5-3-4-12-24-17/h6-7,14-15,17H,3-5,8-13H2,1-2H3
• InChIKey: WEBJFVKXESTBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine
• IUPAC Traditional name: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidine
• Synonyms: 4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}piperidine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.36
• LOG S: -2.83
• Polar Surface Area: 64.53 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.3156464
• LogD (pH = 7.4): 3.0091922
• Log P: 3.4485915
• Molar Refractivity: 100.9272 cm^3
• Polarizability: 38.28996 Å^3
• Polar Surface Area: 64.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4