3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methylpiperidine

• ChemBase ID: 749916
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c1(nnc(o1)CN1CC(Cc2cc3c(OCO3)cc2)(CCC1)C)c1occc1
• Canonical SMILES: CC1(CCCN(C1)Cc1nnc(o1)c1ccco1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O4/c1-21(11-15-5-6-16-18(10-15)27-14-26-16)7-3-8-24(13-21)12-19-22-23-20(28-19)17-4-2-9-25-17/h2,4-6,9-10H,3,7-8,11-14H2,1H3
• InChIKey: QFENJULCDIYULL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methylpiperidine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-ylmethyl)-1-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-3-methylpiperidine
• Synonyms: 3-(1,3-benzodioxol-5-ylmethyl)-1-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-3-methylpiperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.70465124
• LogD (pH = 7.4): 2.3986351
• Log P: 2.8492115
• Molar Refractivity: 113.8204 cm^3
• Polarizability: 40.123383 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 73.76 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 0
• Log P: 2.99
• LOG S: -3.93