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

• ChemBase ID: 557852
• Molecular Formular: C18H18ClN3O3
• Molecular Mass: 359.80682
• Monoisotopic Mass: 359.10366913
• SMILES: N1(c2ncc(C(=O)O)cc2Cl)CC(=O)N(Cc2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1=O)c1ncc(cc1Cl)C(=O)O
• InChI: InChI=1S/C18H18ClN3O3/c1-12-2-4-13(5-3-12)10-21-6-7-22(11-16(21)23)17-15(19)8-14(9-20-17)18(24)25/h2-5,8-9H,6-7,10-11H2,1H3,(H,24,25)
• InChIKey: VFRXYZYOQSUMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9605398
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1936723
• LogD (pH = 7.4): -0.3602085
• Log P: 2.5840504
• Molar Refractivity: 96.0892 cm^3
• Polarizability: 35.88336 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: 3.1
• LOG S: -4.47
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4