ethyl 2-[1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 370102
• Molecular Formular: C15H19ClN2O4
• Molecular Mass: 326.77536
• Monoisotopic Mass: 326.10333478
• SMILES: c1(C(=O)N2C(CC(=O)OCC)CCCC2)c(=O)[nH]cc(c1)Cl
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1cc(Cl)c[nH]c1=O
• InChI: InChI=1S/C15H19ClN2O4/c1-2-22-13(19)8-11-5-3-4-6-18(11)15(21)12-7-10(16)9-17-14(12)20/h7,9,11H,2-6,8H2,1H3,(H,17,20)
• InChIKey: QSLZJKOGZAYVJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(5-chloro-2-oxo-1,2-dihydropyridine-3-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(5-chloro-2-oxo-1H-pyridine-3-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(5-chloro-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.2371855
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88087124
• LogD (pH = 7.4): 0.8753894
• Log P: 0.8809422
• Molar Refractivity: 82.5653 cm^3
• Polarizability: 31.545515 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: 0.11
• LOG S: -2.99
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 5