2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 460733
• Molecular Formular: C17H16FN3O3
• Molecular Mass: 329.3256432
• Monoisotopic Mass: 329.11756961
• SMILES: N1(C(C(=O)NCC1)c1cc(F)ccc1)Cc1c(C(=O)O)cccn1
• Canonical SMILES: O=C1NCCN(C1c1cccc(c1)F)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H16FN3O3/c18-12-4-1-3-11(9-12)15-16(22)20-7-8-21(15)10-14-13(17(23)24)5-2-6-19-14/h1-6,9,15H,7-8,10H2,(H,20,22)(H,23,24)
• InChIKey: XCGUPDYQTMVPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[2-(3-fluorophenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.406239
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.58091754
• LogD (pH = 7.4): -2.0708013
• Log P: 0.49421167
• Molar Refractivity: 84.5866 cm^3
• Polarizability: 32.282875 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -3.05
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4