2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid

• ChemBase ID: 416553
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(c2cc(C(=O)O)ccn2)CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: OC(=O)c1ccnc(c1)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H21N3O3/c1-13-3-4-15(9-14(13)2)11-22-8-7-21(12-18(22)23)17-10-16(19(24)25)5-6-20-17/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25)
• InChIKey: RFLYMDUORLTYKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-{4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-4-carboxylic acid
• Synonyms: 2-[4-(3,4-dimethylbenzyl)-3-oxo-1-piperazinyl]isonicotinic acid

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 96.3256 cm^3
• Polarizability: 35.716087 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.89536726
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1205913
• LogD (pH = 7.4): 0.6678887
• Log P: 1.1310178

供应商提供(Chembridge)

• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.49