1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 699060
• Molecular Formular: C27H33N3O3
• Molecular Mass: 447.56922
• Monoisotopic Mass: 447.25219193
• SMILES: n1nc(oc1CCC(=O)N1CCC(Oc2c(C)cccc2)CC1)CCCCc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Oc1ccccc1C)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C27H33N3O3/c1-21-9-5-7-13-24(21)32-23-17-19-30(20-18-23)27(31)16-15-26-29-28-25(33-26)14-8-6-12-22-10-3-2-4-11-22/h2-5,7,9-11,13,23H,6,8,12,14-20H2,1H3
• InChIKey: KGVBBDQGJVUAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenoxy)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 4-(2-methylphenoxy)-1-{3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9997656
• LogD (pH = 7.4): 3.9997656
• Log P: 3.9997656
• Molar Refractivity: 129.9242 cm^3
• Polarizability: 49.489147 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.66
• LOG S: -6.85
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 10