3-(1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)benzoic acid

• ChemBase ID: 419114
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: n1c(onc1CCOC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-24-9-7-16-19-17(25-20-16)12-21-8-3-6-15(11-21)13-4-2-5-14(10-13)18(22)23/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,22,23)
• InChIKey: UUVTXCCBWCMUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.786423
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.58086413
• LogD (pH = 7.4): -0.72985905
• Log P: -0.5817577
• Molar Refractivity: 94.2858 cm^3
• Polarizability: 35.30599 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.24
• LOG S: -3.63
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7