3-(2-{4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]piperidin-1-yl}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase ID: 639155
• Molecular Formular: C24H32N4O4
• Molecular Mass: 440.53528
• Monoisotopic Mass: 440.24235552
• SMILES: [n+]1(noc(c1)[O-])CC(=O)N1CCC(CCC(=O)N2CCC(Cc3ccccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1)CCC1CCN(CC1)C(=O)C[n+]1noc(c1)[O-]
• InChI: InChI=1S/C24H32N4O4/c29-22(26-14-10-21(11-15-26)16-20-4-2-1-3-5-20)7-6-19-8-12-27(13-9-19)23(30)17-28-18-24(31)32-25-28/h1-5,18-19,21H,6-17H2
• InChIKey: QOJDZNOMCQBNSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 6
• H Donor: 0
• Log P: 1.45
• LOG S: -3.65
• Polar Surface Area: 93.59 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: -2.7542772
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9319235
• LogD (pH = 7.4): -1.931924
• Log P: -2.0421154
• Molar Refractivity: 151.8568 cm^3
• Polarizability: 46.01182 Å^3
• Polar Surface Area: 93.59 Å^2
• Rotatable Bonds: 7