6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid

• ChemBase ID: 522633
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: N1(c2nc(C(=O)O)ccc2)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1cccc(n1)C(=O)O
• InChI: InChI=1S/C18H19N3O3/c1-13-5-7-14(8-6-13)11-21-10-9-20(12-17(21)22)16-4-2-3-15(19-16)18(23)24/h2-8H,9-12H2,1H3,(H,23,24)
• InChIKey: DVCCXDSUGQWJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-{4-[(4-methylphenyl)methyl]-3-oxopiperazin-1-yl}pyridine-2-carboxylic acid
• Synonyms: 6-[4-(4-methylbenzyl)-3-oxo-1-piperazinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7254839
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6721852
• LogD (pH = 7.4): 0.052647714
• Log P: 0.6916793
• Molar Refractivity: 90.9124 cm^3
• Polarizability: 33.96076 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: 1.03
• LOG S: -2.45
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4