2-(4-cyclopentylpiperazin-1-yl)acetic acid

• ChemBase ID: 113940
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: N1(CCN(CC(=O)O)CC1)C1CCCC1
• Canonical SMILES: OC(=O)CN1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C11H20N2O2/c14-11(15)9-12-5-7-13(8-6-12)10-3-1-2-4-10/h10H,1-9H2,(H,14,15)
• InChIKey: IMOWUVVOAOUPCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-cyclopentylpiperazin-1-yl)acetic acid
• IUPAC Traditional name: (4-cyclopentylpiperazin-1-yl)acetic acid
• Synonyms: (4-Cyclopentylpiperazin-1-yl)acetic acid dihydrochloride

Database IDs

• PubChem SID: 162106947
• PubChem CID: 2758005

CALCULATED PROPERTIES

• Acid pKa: 4.5028195
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8832555
• LogD (pH = 7.4): -1.8601705
• Log P: -1.8542141
• Molar Refractivity: 58.536 cm^3
• Polarizability: 23.102808 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.734

Product Information

• Purity: 90+%
• Salt Data: 2 HCl