4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile

• ChemBase ID: 4878
• Molecular Formular: C22H20ClN5O
• Molecular Mass: 405.8801
• Monoisotopic Mass: 405.13563797
• SMILES: N1(CCN(C(=O)C1)c1cc(ccc1)Cl)Cc1n(Cc2ccc(cc2)C#N)cnc1
• Canonical SMILES: N#Cc1ccc(cc1)Cn1cncc1CN1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2
• InChIKey: JNUGFGAVPBYSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile
• IUPAC Traditional name: 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}imidazol-1-yl)methyl]benzonitrile
• Synonyms: 4-[(5-{[4-(3-CHLOROPHENYL)-3-OXOPIPERAZIN-1-YL]METHYL}-1H-IMIDAZOL-1-YL)METHYL]BENZONITRILE

Database IDs

• PubChem SID: 160968310; 99443698
• PubChem CID: 216454

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.528164
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1994298
• LogD (pH = 7.4): 2.6972623
• Log P: 2.72929
• Molar Refractivity: 112.9775 cm^3
• Polarizability: 42.986237 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.96
• LOG S: -3.38
• Solubility (Water): 1.70e-01 g/l

DETAILS

DrugBank - DB07227

Drug information: experimental