2-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid

• ChemBase ID: 113932
• Molecular Formular: C19H17ClN2O4
• Molecular Mass: 372.80228
• Monoisotopic Mass: 372.08768471
• SMILES: C(=O)(c1c(Cl)cccc1)N1CCN(C(=O)c2c(C(=O)O)cccc2)CC1
• Canonical SMILES: Clc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C19H17ClN2O4/c20-16-8-4-3-7-15(16)18(24)22-11-9-21(10-12-22)17(23)13-5-1-2-6-14(13)19(25)26/h1-8H,9-12H2,(H,25,26)
• InChIKey: YUDHEDOQPKBUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]benzoic acid
• Synonyms: 2-{[4-(2-Chlorobenzoyl)piperazin-1-yl]carbonyl}benzoic acid

Database IDs

• MDL Number: MFCD05862417
• PubChem SID: 162100149
• PubChem CID: 2050560

CALCULATED PROPERTIES

• Acid pKa: 3.6561477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6198431
• LogD (pH = 7.4): -0.86157584
• Log P: 2.461054
• Molar Refractivity: 97.9826 cm^3
• Polarizability: 36.51129 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.427

Product Information

• Purity: 90+%