2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 265748
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: C1(C(C1)C(=O)O)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(C1CC1C(=O)O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C15H18N2O3/c18-14(12-10-13(12)15(19)20)17-8-6-16(7-9-17)11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,19,20)
• InChIKey: VBWPXKPIVLJFPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00955414
• PubChem SID: 164321658
• PubChem CID: 4686386

CALCULATED PROPERTIES

• Acid pKa: 4.39888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19206472
• LogD (pH = 7.4): -1.8888254
• Log P: 0.74669635
• Molar Refractivity: 74.447 cm^3
• Polarizability: 28.331417 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 2.624

Product Information

• Purity: 95%