5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 702111
• Molecular Formular: C18H19ClN2O3S
• Molecular Mass: 378.87306
• Monoisotopic Mass: 378.08049116
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19ClN2O3S/c1-10-14(17(23)20-11(2)15(10)19)18(24)21-7-3-5-12(9-21)16(22)13-6-4-8-25-13/h4,6,8,12H,3,5,7,9H2,1-2H3,(H,20,23)
• InChIKey: DKJZPOBJMOZGMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-chloro-4,6-dimethyl-3-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-chloro-4,6-dimethyl-3-{[3-(2-thienylcarbonyl)piperidin-1-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.672007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.094657
• LogD (pH = 7.4): 2.0926328
• Log P: 2.0946834
• Molar Refractivity: 99.4874 cm^3
• Polarizability: 37.221626 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.41
• LOG S: -3.17
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 3