4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one

• ChemBase ID: 627514
• Molecular Formular: C19H20N2O4S
• Molecular Mass: 372.4381
• Monoisotopic Mass: 372.11437813
• SMILES: c1(C(=O)N2CC(=O)N(c3cc(OC)ccc3)C(C2)C)cc(sc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H20N2O4S/c1-12-9-20(19(24)14-7-17(13(2)22)26-11-14)10-18(23)21(12)15-5-4-6-16(8-15)25-3/h4-8,11-12H,9-10H2,1-3H3
• InChIKey: GVHYGHMIBBKBQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• IUPAC Traditional name: 4-(5-acetylthiophene-3-carbonyl)-1-(3-methoxyphenyl)-6-methylpiperazin-2-one
• Synonyms: 4-[(5-acetyl-3-thienyl)carbonyl]-1-(3-methoxyphenyl)-6-methyl-2-piperazinone

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.144724
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6054972
• LogD (pH = 7.4): 1.6054971
• Log P: 1.6054972
• Molar Refractivity: 98.6133 cm^3
• Polarizability: 37.42084 Å^3
• Polar Surface Area: 66.92 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -2.77
• Polar Surface Area: 66.92 Å^2