3-[2-(4-{2-[(3-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 314063
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C19H24N4O4/c1-14-3-2-4-16(11-14)20-17(24)6-5-15-7-9-22(10-8-15)18(25)12-23-13-19(26)27-21-23/h2-4,11,13,15H,5-10,12H2,1H3,(H-,20,21,24,26)
• InChIKey: DUKZXAPGCXPQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-{2-[(3-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC Traditional name: 3-[2-(4-{2-[(3-methylphenyl)carbamoyl]ethyl}piperidin-1-yl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate
• Synonyms: 3-[2-(4-{3-[(3-methylphenyl)amino]-3-oxopropyl}-1-piperidinyl)-2-oxoethyl]-1,2,3-oxadiazol-3-ium-5-olate

CALCULATED PROPERTIES

JChem

• Acid pKa: -2.5310142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.340367
• LogD (pH = 7.4): -2.3403683
• Log P: -2.3205416
• Molar Refractivity: 132.1731 cm^3
• Polarizability: 37.551796 Å^3
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.19
• LOG S: -2.94
• Polar Surface Area: 102.38 Å^2
• Rotatable Bonds: 7