1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase ID: 596586
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: n1c(noc1C)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)c2noc(n2)C)cc2c1OCO2
• InChI: InChI=1S/C17H21N3O4/c1-11-18-17(19-24-11)13-3-5-20(6-4-13)9-12-7-14(21-2)16-15(8-12)22-10-23-16/h7-8,13H,3-6,9-10H2,1-2H3
• InChIKey: ZOSCAOMSZIPTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC Traditional name: 1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• Synonyms: 1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.15813774
• LogD (pH = 7.4): 1.7997365
• Log P: 2.1546805
• Molar Refractivity: 88.3082 cm^3
• Polarizability: 33.593426 Å^3
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.82
• LOG S: -2.16
• Polar Surface Area: 69.85 Å^2
• Rotatable Bonds: 4