1-(2H-1,3-benzodioxol-5-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine

• ChemBase ID: 818519
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1c(onc1CC(C)C)C(NC1CCN(c2cc3c(OCO3)cc2)CC1)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC1CCN(CC1)c1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C20H28N4O3/c1-13(2)10-19-22-20(27-23-19)14(3)21-15-6-8-24(9-7-15)16-4-5-17-18(11-16)26-12-25-17/h4-5,11,13-15,21H,6-10,12H2,1-3H3
• InChIKey: YQMOBRVKTHTSRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-N-{1-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidin-4-amine
• Synonyms: 1-(1,3-benzodioxol-5-yl)-N-[1-(3-isobutyl-1,2,4-oxadiazol-5-yl)ethyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8339348
• LogD (pH = 7.4): 3.3696444
• Log P: 3.615209
• Molar Refractivity: 103.8604 cm^3
• Polarizability: 39.62351 Å^3
• Polar Surface Area: 72.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.66
• LOG S: -3.18
• Polar Surface Area: 72.65 Å^2
• Rotatable Bonds: 6