2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 36164
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(CC1)c1ccccc1)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)C(=O)O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C17H22N2O3/c1-17(2)13(14(17)16(21)22)15(20)19-10-8-18(9-11-19)12-6-4-3-5-7-12/h3-7,13-14H,8-11H2,1-2H3,(H,21,22)
• InChIKey: ZBUDMDXRASMIIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2,2-dimethyl-3-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
• Synonyms: 2,2-Dimethyl-3-[(4-phenylpiperazin-1-yl)carbonyl]-cyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027512
• PubChem SID: 160999471
• PubChem CID: 25219897

CALCULATED PROPERTIES

• Acid pKa: 4.4685497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.524071
• LogD (pH = 7.4): -1.2064924
• Log P: 1.4086082
• Molar Refractivity: 83.4707 cm^3
• Polarizability: 32.00244 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false