1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 123453
• Molecular Formular: C13H22N2O3
• Molecular Mass: 254.32538
• Monoisotopic Mass: 254.16304257
• SMILES: C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CCCC1)C(=O)O
• InChI: InChI=1S/C13H22N2O3/c1-14-6-8-15(9-7-14)11(16)10-13(12(17)18)4-2-3-5-13/h2-10H2,1H3,(H,17,18)
• InChIKey: UEHXOGWGTWXDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: 1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]cyclopentane-1-carboxylic acid
• Synonyms: 1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)cyclopentanecarboxylic acid

Database IDs

• PubChem SID: 162217806
• PubChem CID: 24217909

CALCULATED PROPERTIES

• Acid pKa: 4.258745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8817627
• LogD (pH = 7.4): -2.2791128
• Log P: -1.8892274
• Molar Refractivity: 67.678 cm^3
• Polarizability: 26.497253 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true