4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one

• ChemBase ID: 672802
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(nc(on1)CCCC(=O)N1CCC(CC1)c1ccncc1)c1occc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C20H22N4O3/c25-19(24-12-8-16(9-13-24)15-6-10-21-11-7-15)5-1-4-18-22-20(23-27-18)17-3-2-14-26-17/h2-3,6-7,10-11,14,16H,1,4-5,8-9,12-13H2
• InChIKey: APSZRLQMGAVPOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• IUPAC Traditional name: 4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-1-[4-(pyridin-4-yl)piperidin-1-yl]butan-1-one
• Synonyms: 4-(1-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-4-piperidinyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2178476
• LogD (pH = 7.4): 2.3322072
• Log P: 2.3339355
• Molar Refractivity: 110.6554 cm^3
• Polarizability: 38.363228 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.16
• LOG S: -2.42
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 6