methyl 3-[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)piperidin-2-yl]propanoate

• ChemBase ID: 558204
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: c1(C(=O)N2C(CCC(=O)OC)CCCC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: COC(=O)CCC1CCCCN1C(=O)c1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C19H22N2O4/c1-25-17(22)10-9-14-7-4-5-11-21(14)19(24)15-12-13-6-2-3-8-16(13)20-18(15)23/h2-3,6,8,12,14H,4-5,7,9-11H2,1H3,(H,20,23)
• InChIKey: YTLMWJUZFNHREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[1-(2-oxo-1,2-dihydroquinoline-3-carbonyl)piperidin-2-yl]propanoate
• IUPAC Traditional name: methyl 3-[1-(2-oxo-1H-quinoline-3-carbonyl)piperidin-2-yl]propanoate
• Synonyms: methyl 3-{1-[(2-oxo-1,2-dihydroquinolin-3-yl)carbonyl]piperidin-2-yl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7717905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.884479
• LogD (pH = 7.4): 1.8844777
• Log P: 1.8844794
• Molar Refractivity: 95.0894 cm^3
• Polarizability: 35.830166 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 5