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

• ChemBase ID: 434688
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: n1c(noc1CN1CCC(CC1)c1ccncc1)c1cc2c(OCO2)cc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N4O3/c1-2-17-18(26-13-25-17)11-16(1)20-22-19(27-23-20)12-24-9-5-15(6-10-24)14-3-7-21-8-4-14/h1-4,7-8,11,15H,5-6,9-10,12-13H2
• InChIKey: WXEBXVUUBMBATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8504583
• LogD (pH = 7.4): 2.606172
• Log P: 2.9610653
• Molar Refractivity: 110.3505 cm^3
• Polarizability: 38.644985 Å^3
• Polar Surface Area: 73.51 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: 2.19
• LOG S: -2.29
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 4