2-{5-[1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid

• ChemBase ID: 518241
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: C(=O)(C1c2c(NC(=O)C1)cccc2)N1CCC(c2[nH]nc(c2)CC(=O)O)CC1
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)N1CCC(CC1)c1[nH]nc(c1)CC(=O)O
• InChI: InChI=1S/C20H22N4O4/c25-18-11-15(14-3-1-2-4-16(14)21-18)20(28)24-7-5-12(6-8-24)17-9-13(22-23-17)10-19(26)27/h1-4,9,12,15H,5-8,10-11H2,(H,21,25)(H,22,23)(H,26,27)
• InChIKey: ZPJVNBBIRWLBPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[1-(2-oxo-1,2,3,4-tetrahydroquinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• IUPAC Traditional name: {5-[1-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)piperidin-4-yl]-1H-pyrazol-3-yl}acetic acid
• Synonyms: (5-{1-[(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05962
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63536257
• LogD (pH = 7.4): -2.3054247
• Log P: 0.8207921
• Molar Refractivity: 103.4045 cm^3
• Polarizability: 38.502968 Å^3
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.36
• LOG S: -2.29
• Polar Surface Area: 115.39 Å^2
• Rotatable Bonds: 4