5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride

• ChemBase ID: 129493
• Molecular Formular: C23H26Cl2N4O4
• Molecular Mass: 493.38294
• Monoisotopic Mass: 492.13311069
• SMILES: Cl.O=c1oc(nn1C1CCN(CCc2ccccc2)CC1)c1cc(Cl)c(c2OCCOc12)N
• Canonical SMILES: Nc1c(Cl)cc(c2c1OCCO2)c1nn(c(=O)o1)C1CCN(CC1)CCc1ccccc1.Cl
• InChI: InChI=1S/C23H25ClN4O4.ClH/c24-18-14-17(20-21(19(18)25)31-13-12-30-20)22-26-28(23(29)32-22)16-7-10-27(11-8-16)9-6-15-4-2-1-3-5-15;/h1-5,14,16H,6-13,25H2;1H
• InChIKey: LNNFXZHLRNQJIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(8-amino-7-chloro-2,3-dihydro-1,4-benzodioxin-5-yl)-3-[1-(2-phenylethyl)piperidin-4-yl]-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride
• IUPAC Traditional name: capeserod hydrochloride
• Synonyms: SL65.0155

Database IDs

• CAS Number: ?
• PubChem SID: 162223786
• PubChem CID: 9805718
• Chemspider ID: 7981478
• Wikipedia Title: SL65.0155

CALCULATED PROPERTIES

• Molar Refractivity: 122.0643 cm^3
• Polarizability: 46.464287 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.828194
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.21012959
• LogD (pH = 7.4): 1.9244238
• Log P: 3.2134776