2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase ID: 424377
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)CN(Cc2c(C(=O)O)cccn2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C19H21N3O3/c1-13-8-14(2)10-15(9-13)22-7-6-21(12-18(22)23)11-17-16(19(24)25)4-3-5-20-17/h3-5,8-10H,6-7,11-12H2,1-2H3,(H,24,25)
• InChIKey: SFVNRWQNXZJFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}pyridine-3-carboxylic acid
• Synonyms: 2-{[4-(3,5-dimethylphenyl)-3-oxopiperazin-1-yl]methyl}nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5753756
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21956453
• LogD (pH = 7.4): -1.2402114
• Log P: 0.95549995
• Molar Refractivity: 94.769 cm^3
• Polarizability: 36.084488 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: 5
• H Donor: 1
• Log P: 1.15
• LOG S: -2.66
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4