5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one

• ChemBase ID: 698542
• Molecular Formular: C18H20N2O4S
• Molecular Mass: 360.4274
• Monoisotopic Mass: 360.11437813
• SMILES: c1(C(=O)N2CC(C(=O)c3c(ccs3)C)CCC2)cc(=O)c(c[nH]1)OC
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H20N2O4S/c1-11-5-7-25-17(11)16(22)12-4-3-6-20(10-12)18(23)13-8-14(21)15(24-2)9-19-13/h5,7-9,12H,3-4,6,10H2,1-2H3,(H,19,21)
• InChIKey: OZUZDQXZAAQNSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 5-methoxy-2-[3-(3-methylthiophene-2-carbonyl)piperidine-1-carbonyl]-1H-pyridin-4-one
• Synonyms: 5-methoxy-2-({3-[(3-methyl-2-thienyl)carbonyl]piperidin-1-yl}carbonyl)pyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.247573
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.817276
• LogD (pH = 7.4): 1.8115191
• Log P: 1.8173506
• Molar Refractivity: 97.232 cm^3
• Polarizability: 35.984337 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.22
• Polar Surface Area: 79.47 Å^2
• Rotatable Bonds: 4