3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile

• ChemBase ID: 232634
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: N1(C(=O)CC#N)CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: N#CCC(=O)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C14H17N3O2/c1-19-13-5-3-2-4-12(13)16-8-10-17(11-9-16)14(18)6-7-15/h2-5H,6,8-11H2,1H3
• InChIKey: PKMKVXDYKKWNJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
• IUPAC Traditional name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile
• Synonyms: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanenitrile

Database IDs

• CAS Number: 62508-79-6
• MDL Number: MFCD03361795
• PubChem SID: 164288544
• PubChem CID: 3854120

CALCULATED PROPERTIES

• Acid pKa: 8.433353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.94707465
• LogD (pH = 7.4): 0.90938115
• Log P: 0.94780964
• Molar Refractivity: 72.5945 cm^3
• Polarizability: 27.213154 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.091

Product Information

• Purity: 95%