6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid

• ChemBase ID: 400675
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)CN(c2ncc(C(=O)O)cc2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-13-7-14(2)9-15(8-13)11-22-6-5-21(12-18(22)23)17-4-3-16(10-20-17)19(24)25/h3-4,7-10H,5-6,11-12H2,1-2H3,(H,24,25)
• InChIKey: SAXAHRLLQCCICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-{4-[(3,5-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-3-carboxylic acid
• Synonyms: 6-[4-(3,5-dimethylbenzyl)-3-oxo-1-piperazinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9777567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0985823
• LogD (pH = 7.4): 0.07255751
• Log P: 1.1657805
• Molar Refractivity: 96.3256 cm^3
• Polarizability: 35.715317 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.94
• LOG S: -3.33
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4