2-(4-benzylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid

• ChemBase ID: 21815
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C1C(C(=O)O)CCCC1
• Canonical SMILES: O=C(C1CCCCC1C(=O)O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-18(16-8-4-5-9-17(16)19(23)24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-3,6-7,16-17H,4-5,8-14H2,(H,23,24)
• InChIKey: WFBJXOSYXVXMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-(4-benzylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
• Synonyms: 2-[(4-Benzyl-1-piperazinyl)carbonyl]-cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD03380043
• PubChem SID: 160985122
• PubChem CID: 4092937

CALCULATED PROPERTIES

• Acid pKa: 4.190383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1788771
• LogD (pH = 7.4): -0.6003877
• Log P: -0.19069731
• Molar Refractivity: 92.3641 cm^3
• Polarizability: 36.05632 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false