1-(1-{2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]ethyl}piperidin-4-yl)imidazolidin-2-one

• ChemBase ID: 125997
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: O=C1NCCN1C1CCN(CC1)CC[C@@H]1Oc2c(OC1)cccc2
• Canonical SMILES: O=C1NCCN1C1CCN(CC1)CC[C@H]1COc2c(O1)cccc2
• InChI: InChI=1S/C18H25N3O3/c22-18-19-8-12-21(18)14-5-9-20(10-6-14)11-7-15-13-23-16-3-1-2-4-17(16)24-15/h1-4,14-15H,5-13H2,(H,19,22)/t15-/m0/s1
• InChIKey: CDFTVVPIMLXJRX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]ethyl}piperidin-4-yl)imidazolidin-2-one
• IUPAC Traditional name: azaloxan
• Synonyms: Azaloxan

Database IDs

• CAS Number: 72822-56-1
• PubChem SID: 162220340
• PubChem CID: 6328465
• Chemspider ID: 4886586
• Unique Ingredient Identifier: 0O653FA999
• Wikipedia Title: Azaloxan

CALCULATED PROPERTIES

• Acid pKa: 14.047858
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3557053
• LogD (pH = 7.4): -0.6241647
• Log P: 0.59705573
• Molar Refractivity: 90.8968 cm^3
• Polarizability: 35.47651 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true