3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]propan-1-one

• ChemBase ID: 535923
• Molecular Formular: C20H24N4O4
• Molecular Mass: 384.42896
• Monoisotopic Mass: 384.17975527
• SMILES: n1c(oc(n1)CCC(=O)N1CCN(CC2CC2)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)CC1CC1)CCc1nnc(o1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H24N4O4/c25-19(24-9-7-23(8-10-24)12-14-1-2-14)6-5-18-21-22-20(28-18)15-3-4-16-17(11-15)27-13-26-16/h3-4,11,14H,1-2,5-10,12-13H2
• InChIKey: IXSLJARTFAUJPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]propan-1-one
• IUPAC Traditional name: 3-[5-(2H-1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-1-[4-(cyclopropylmethyl)piperazin-1-yl]propan-1-one
• Synonyms: 1-{3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]propanoyl}-4-(cyclopropylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.429874
• LogD (pH = 7.4): 0.2939706
• Log P: 0.8187231
• Molar Refractivity: 112.7938 cm^3
• Polarizability: 39.747543 Å^3
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.56
• LOG S: -1.66
• Polar Surface Area: 80.93 Å^2
• Rotatable Bonds: 6