1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 585242
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: n1c(noc1CN1CC(C(=O)N(CC)CC)CCC1)c1cc2c(OCO2)cc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H26N4O4/c1-3-24(4-2)20(25)15-6-5-9-23(11-15)12-18-21-19(22-28-18)14-7-8-16-17(10-14)27-13-26-16/h7-8,10,15H,3-6,9,11-13H2,1-2H3
• InChIKey: DMICTKVCPIRNSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-{[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.4699866
• LogD (pH = 7.4): 2.1322331
• Log P: 2.5172114
• Molar Refractivity: 115.0625 cm^3
• Polarizability: 40.464855 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.4
• LOG S: -1.03
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 4