1-(2-oxo-6-phenyl-1,2-dihydropyridine-3-carbonyl)-3-propylpiperidine-3-carboxylic acid

• ChemBase ID: 729361
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: c1(C(=O)N2CC(C(=O)O)(CCC2)CCC)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: CCCC1(CCCN(C1)C(=O)c1ccc([nH]c1=O)c1ccccc1)C(=O)O
• InChI: InChI=1S/C21H24N2O4/c1-2-11-21(20(26)27)12-6-13-23(14-21)19(25)16-9-10-17(22-18(16)24)15-7-4-3-5-8-15/h3-5,7-10H,2,6,11-14H2,1H3,(H,22,24)(H,26,27)
• InChIKey: ZRSIGILUNPCXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2349463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.93090194
• LogD (pH = 7.4): -0.79354435
• Log P: 2.2165887
• Molar Refractivity: 103.3492 cm^3
• Polarizability: 39.02099 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: 2.36
• LOG S: -3.9
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5