1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase ID: 458113
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: c1(c2nnc(o2)CCC(=O)N2CCN(CC2)C2CCCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CCc1nnc(o1)c1cc(oc1C)C
• InChI: InChI=1S/C20H28N4O3/c1-14-13-17(15(2)26-14)20-22-21-18(27-20)7-8-19(25)24-11-9-23(10-12-24)16-5-3-4-6-16/h13,16H,3-12H2,1-2H3
• InChIKey: IROWSQBYOQRGDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC Traditional name: 1-(4-cyclopentylpiperazin-1-yl)-3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• Synonyms: 1-cyclopentyl-4-{3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1960605
• LogD (pH = 7.4): 0.57198125
• Log P: 1.3089824
• Molar Refractivity: 114.3109 cm^3
• Polarizability: 39.51755 Å^3
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.15
• LOG S: -3.05
• Polar Surface Area: 75.61 Å^2
• Rotatable Bonds: 5