{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine

• ChemBase ID: 420571
• Molecular Formular: C23H32N4O3
• Molecular Mass: 412.52518
• Monoisotopic Mass: 412.2474409
• SMILES: n1c(noc1CN(CC1(N2CCCCC2)CCCCC1)C)c1cc2c(OCO2)cc1
• Canonical SMILES: CN(CC1(CCCCC1)N1CCCCC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H32N4O3/c1-26(16-23(10-4-2-5-11-23)27-12-6-3-7-13-27)15-21-24-22(25-30-21)18-8-9-19-20(14-18)29-17-28-19/h8-9,14H,2-7,10-13,15-17H2,1H3
• InChIKey: LIRVKVZCJZVXGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• IUPAC Traditional name: {[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}(methyl){[1-(piperidin-1-yl)cyclohexyl]methyl}amine
• Synonyms: 1-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-{[1-(1-piperidinyl)cyclohexyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.58586264
• LogD (pH = 7.4): 1.6215119
• Log P: 4.23228
• Molar Refractivity: 126.7867 cm^3
• Polarizability: 45.553123 Å^3
• Polar Surface Area: 63.86 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: 4.66
• LOG S: -2.19
• Polar Surface Area: 63.86 Å^2
• Rotatable Bonds: 6