N-(3-chlorophenyl)piperazine-1-carboxamide

• ChemBase ID: 256493
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: C(=O)(N1CCNCC1)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)NC(=O)N1CCNCC1
• InChI: InChI=1S/C11H14ClN3O/c12-9-2-1-3-10(8-9)14-11(16)15-6-4-13-5-7-15/h1-3,8,13H,4-7H2,(H,14,16)
• InChIKey: WIFDSVHMBUZLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-chlorophenyl)piperazine-1-carboxamide
• Synonyms: N-(3-chlorophenyl)piperazine-1-carboxamide

Database IDs

• MDL Number: MFCD08444692
• PubChem SID: 164312403
• PubChem CID: 16228143

CALCULATED PROPERTIES

• Acid pKa: 13.082946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.87838113
• LogD (pH = 7.4): 0.8349954
• Log P: 1.3928791
• Molar Refractivity: 64.9513 cm^3
• Polarizability: 24.548805 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.808

Product Information

• Purity: 95%