4-(5-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

• ChemBase ID: 741690
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: n1c(noc1CN1CCN(CC2OCCC2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C19H24N4O4/c24-19(25)15-5-3-14(4-6-15)18-20-17(27-21-18)13-23-9-7-22(8-10-23)12-16-2-1-11-26-16/h3-6,16H,1-2,7-13H2,(H,24,25)
• InChIKey: KXUNCJFKRHQWOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• IUPAC Traditional name: 4-(5-{[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid
• Synonyms: 4-(5-{[4-(tetrahydrofuran-2-ylmethyl)piperazin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3151089
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.9273088
• LogD (pH = 7.4): -1.0906655
• Log P: -0.92965
• Molar Refractivity: 111.5159 cm^3
• Polarizability: 38.770477 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.05
• LOG S: -3.67
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 6