2-[4-(2-chloroacetyl)piperazin-1-yl]-2-(4-methoxyphenyl)acetonitrile

• ChemBase ID: 252782
• Molecular Formular: C15H18ClN3O2
• Molecular Mass: 307.77532
• Monoisotopic Mass: 307.10875451
• SMILES: N1(C(=O)CCl)CCN(C(C#N)c2ccc(cc2)OC)CC1
• Canonical SMILES: ClCC(=O)N1CCN(CC1)C(c1ccc(cc1)OC)C#N
• InChI: InChI=1S/C15H18ClN3O2/c1-21-13-4-2-12(3-5-13)14(11-17)18-6-8-19(9-7-18)15(20)10-16/h2-5,14H,6-10H2,1H3
• InChIKey: CGOHNOHJTOYYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691136
• PubChem SID: 164308692
• PubChem CID: 16227419

CALCULATED PROPERTIES

• Acid pKa: 14.808946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1157945
• LogD (pH = 7.4): 1.1162121
• Log P: 1.1162175
• Molar Refractivity: 80.9476 cm^3
• Polarizability: 31.274603 Å^3
• Polar Surface Area: 56.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.47

Product Information

• Purity: 95%