3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid

• ChemBase ID: 36251
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1(C(C1C(=O)O)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1)(C)C
• Canonical SMILES: OC(=O)C1C(C1(C)C)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C19H26N2O3/c1-12-5-6-13(2)14(11-12)20-7-9-21(10-8-20)17(22)15-16(18(23)24)19(15,3)4/h5-6,11,15-16H,7-10H2,1-4H3,(H,23,24)
• InChIKey: GYWXTUMNJYZTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
• Synonyms: 3-{[4-(2,5-Dimethylphenyl)piperazin-1-yl]-carbonyl}-2,2-dimethylcyclopropanecarboxylic acid

Database IDs

• MDL Number: MFCD12027540
• PubChem SID: 160999558
• PubChem CID: 25219926

CALCULATED PROPERTIES

• Acid pKa: 4.6105905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.564109
• LogD (pH = 7.4): -0.15931861
• Log P: 2.3117285
• Molar Refractivity: 93.5531 cm^3
• Polarizability: 35.525146 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