6-(3-phenylpiperazin-1-yl)pyridine-3-carboxylic acid

• ChemBase ID: 73604
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(c2ccc(cn2)C(=O)O)CC(c2ccccc2)NCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)13-6-7-15(18-10-13)19-9-8-17-14(11-19)12-4-2-1-3-5-12/h1-7,10,14,17H,8-9,11H2,(H,20,21)
• InChIKey: XQZPMWAWYUHYSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(3-phenylpiperazin-1-yl)pyridine-3-carboxylic acid
• Synonyms: 6-(3-Phenylpiperazin-1-yl)pyridine-3-carboxylic acid; 6-(3-Phenylpiperazin-1-yl)nicotinic acid

Database IDs

• MDL Number: MFCD06245561
• PubChem SID: 162038523
• PubChem CID: 2771841

CALCULATED PROPERTIES

• Acid pKa: 1.8785232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15954393
• LogD (pH = 7.4): -0.13515836
• Log P: -0.11853896
• Molar Refractivity: 80.9376 cm^3
• Polarizability: 30.64869 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant