1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

• ChemBase ID: 494554
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: c1(C(=O)N2CC(C(=O)O)(C/C=C/c3ccccc3)CCC2)c[nH]c(=O)cc1
• Canonical SMILES: OC(=O)C1(CCCN(C1)C(=O)c1ccc(=O)[nH]c1)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H22N2O4/c24-18-10-9-17(14-22-18)19(25)23-13-5-12-21(15-23,20(26)27)11-4-8-16-6-2-1-3-7-16/h1-4,6-10,14H,5,11-13,15H2,(H,22,24)(H,26,27)/b8-4+
• InChIKey: JUYQDTBGCSVJMW-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-oxo-1,6-dihydropyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(6-oxo-1H-pyridine-3-carbonyl)-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid
• Synonyms: 1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-3-[(2E)-3-phenylprop-2-en-1-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3473253
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8852406
• LogD (pH = 7.4): -0.8626556
• Log P: 2.065646
• Molar Refractivity: 103.4036 cm^3
• Polarizability: 38.781067 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.27
• LOG S: -2.96
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5