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

• ChemBase ID: 370314
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(noc1Cc1cc2c(OCO2)cc1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H21N3O3/c1-20-6-4-12(5-7-20)9-16-18-17(23-19-16)10-13-2-3-14-15(8-13)22-11-21-14/h2-3,8,12H,4-7,9-11H2,1H3
• InChIKey: JRPQTBXLYGUBRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.55264735
• LogD (pH = 7.4): 1.1539309
• Log P: 2.6225495
• Molar Refractivity: 86.5294 cm^3
• Polarizability: 32.884098 Å^3
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.28
• LOG S: -2.44
• Polar Surface Area: 60.62 Å^2
• Rotatable Bonds: 4