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

• ChemBase ID: 547618
• Molecular Formular: C20H24N6O3
• Molecular Mass: 396.44296
• Monoisotopic Mass: 396.19098866
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)nnn(c1)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C20H24N6O3/c1-25-8-6-14(7-9-25)10-19-21-20(29-23-19)16-12-26(24-22-16)11-15-13-27-17-4-2-3-5-18(17)28-15/h2-5,12,14-15H,6-11,13H2,1H3
• InChIKey: CUXCPNXEHOOXNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.67884105
• LogD (pH = 7.4): 1.0311064
• Log P: 2.488898
• Molar Refractivity: 128.3065 cm^3
• Polarizability: 40.98119 Å^3
• Polar Surface Area: 91.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.8
• LOG S: -2.62
• Polar Surface Area: 91.33 Å^2
• Rotatable Bonds: 5