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

• ChemBase ID: 455894
• Molecular Formular: C24H35N3O3
• Molecular Mass: 413.553
• Monoisotopic Mass: 413.267842
• SMILES: n1nc(oc1CCC(=O)N1CCC(CC1)CCCOC)CCCCc1ccccc1
• Canonical SMILES: COCCCC1CCN(CC1)C(=O)CCc1nnc(o1)CCCCc1ccccc1
• InChI: InChI=1S/C24H35N3O3/c1-29-19-7-11-21-15-17-27(18-16-21)24(28)14-13-23-26-25-22(30-23)12-6-5-10-20-8-3-2-4-9-20/h2-4,8-9,21H,5-7,10-19H2,1H3
• InChIKey: PZZFZJOUMGSDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-methoxypropyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-[4-(3-methoxypropyl)piperidin-1-yl]-3-[5-(4-phenylbutyl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 4-(3-methoxypropyl)-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): 3.0671034
• LogD (pH = 7.4): 3.0671036
• Log P: 3.0671036
• Molar Refractivity: 119.4713 cm^3
• Polarizability: 45.51364 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -5.41
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 11