1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase ID: 788225
• Molecular Formular: C15H17ClN2O4
• Molecular Mass: 324.75948
• Monoisotopic Mass: 324.08768471
• SMILES: c1(C(=O)N2CC(C(=O)O)(CC=C)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl)C(=O)O
• InChI: InChI=1S/C15H17ClN2O4/c1-2-4-15(14(21)22)5-3-6-18(9-15)13(20)10-7-11(16)12(19)17-8-10/h2,7-8H,1,3-6,9H2,(H,17,19)(H,21,22)
• InChIKey: BPNQKGQOXDDGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2412925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.15648216
• LogD (pH = 7.4): -1.8871437
• Log P: 1.1232927
• Molar Refractivity: 82.4264 cm^3
• Polarizability: 31.062895 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -2.9
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4