3-[1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 507085
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: c1(c(=O)n(c2c(n1)cccc2)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2n(c1=O)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C22H21N3O4/c1-24-18-10-3-2-9-17(18)23-19(20(24)26)21(27)25-11-5-8-16(13-25)14-6-4-7-15(12-14)22(28)29/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,28,29)
• InChIKey: KARHQVOOOJXIDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(4-methyl-3-oxoquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-{1-[(4-methyl-3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0409636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2295538
• LogD (pH = 7.4): -0.43535516
• Log P: 2.699751
• Molar Refractivity: 109.4458 cm^3
• Polarizability: 40.49463 Å^3
• Polar Surface Area: 90.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.88
• LOG S: -3.66
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3