1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase ID: 491151
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(CC(=O)N2C(CCOC)CCCC2)C(=O)CCc2c1cccc2
• Canonical SMILES: COCCC1CCCCN1C(=O)CN1C(=O)CCc2c1cccc2
• InChI: InChI=1S/C19H26N2O3/c1-24-13-11-16-7-4-5-12-20(16)19(23)14-21-17-8-3-2-6-15(17)9-10-18(21)22/h2-3,6,8,16H,4-5,7,9-14H2,1H3
• InChIKey: YNKCXTPYWZYWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC Traditional name: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2-one
• Synonyms: 1-{2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl}-3,4-dihydroquinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.250582
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4221952
• LogD (pH = 7.4): 1.4221952
• Log P: 1.4221952
• Molar Refractivity: 92.7231 cm^3
• Polarizability: 35.908802 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.37
• LOG S: -3.63
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5