6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 794496
• Molecular Formular: C19H24N2O2S
• Molecular Mass: 344.47106
• Monoisotopic Mass: 344.15584902
• SMILES: c1(C(=O)N2C(CCc3sccc3)CCCC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CCCCC1CCc1cccs1
• InChI: InChI=1S/C19H24N2O2S/c1-2-15-12-14(13-18(22)20-15)19(23)21-10-4-3-6-16(21)8-9-17-7-5-11-24-17/h5,7,11-13,16H,2-4,6,8-10H2,1H3,(H,20,22)
• InChIKey: MLEFTEVYIAOBJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-ethyl-4-{2-[2-(thiophen-2-yl)ethyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• Synonyms: 6-ethyl-4-({2-[2-(2-thienyl)ethyl]piperidin-1-yl}carbonyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.937914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0976338
• LogD (pH = 7.4): 3.0975266
• Log P: 3.097638
• Molar Refractivity: 98.8279 cm^3
• Polarizability: 37.08204 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.84
• LOG S: -4.14
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5