3-(4-cyclohexylpiperazin-1-yl)propanoic acid

• ChemBase ID: 16871
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: N1(C2CCCCC2)CCN(CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C13H24N2O2/c16-13(17)6-7-14-8-10-15(11-9-14)12-4-2-1-3-5-12/h12H,1-11H2,(H,16,17)
• InChIKey: YTWPPUYGIHSOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-cyclohexylpiperazin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(4-cyclohexylpiperazin-1-yl)propanoic acid
• Synonyms: 3-(4-Cyclohexyl-piperazin-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD03444559
• PubChem SID: 160980178
• PubChem CID: 3156789

CALCULATED PROPERTIES

• Acid pKa: 4.238082
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1978909
• LogD (pH = 7.4): -1.1814009
• Log P: -1.1799281
• Molar Refractivity: 67.8364 cm^3
• Polarizability: 26.780424 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false