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

• ChemBase ID: 124739
• Molecular Formular: C15H26N2O3
• Molecular Mass: 282.37854
• Monoisotopic Mass: 282.1943427
• SMILES: C(=O)(N1CCN(CC1)C)CC1(C(=O)O)CCCCCC1
• Canonical SMILES: CN1CCN(CC1)C(=O)CC1(CCCCCC1)C(=O)O
• InChI: InChI=1S/C15H26N2O3/c1-16-8-10-17(11-9-16)13(18)12-15(14(19)20)6-4-2-3-5-7-15/h2-12H2,1H3,(H,19,20)
• InChIKey: VSARJIWZICHKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219092
• PubChem CID: 43437339

CALCULATED PROPERTIES

• Acid pKa: 4.3509994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9529639
• LogD (pH = 7.4): -1.3518206
• Log P: -0.9570975
• Molar Refractivity: 76.88 cm^3
• Polarizability: 30.165668 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true