1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione

• ChemBase ID: 128640
• Molecular Formular: C19H25ClN2O2
• Molecular Mass: 348.867
• Monoisotopic Mass: 348.16045573
• SMILES: Clc1ccc(cc1)C(=O)CCC(=O)N1CCN(C2CCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCC1)CCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O2/c20-16-7-5-15(6-8-16)18(23)9-10-19(24)22-13-11-21(12-14-22)17-3-1-2-4-17/h5-8,17H,1-4,9-14H2
• InChIKey: VPARRMQGLNFBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione
• IUPAC Traditional name: 1-(4-chlorophenyl)-4-(4-cyclopentylpiperazin-1-yl)butane-1,4-dione
• Synonyms: NNC 38-1049

Database IDs

• CAS Number: 757183-18-9
• PubChem SID: 162222947
• PubChem CID: 9798429
• CHEMBL: 97170
• Chemspider ID: 7974195
• Wikipedia Title: NNC_38-1049

CALCULATED PROPERTIES

• Acid pKa: 14.915616
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95567137
• LogD (pH = 7.4): 2.525476
• Log P: 2.8020318
• Molar Refractivity: 96.2378 cm^3
• Polarizability: 37.468815 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true