4-(5-acetylthiophene-3-carbonyl)-3-benzylpiperazin-2-one

• ChemBase ID: 619470
• Molecular Formular: C18H18N2O3S
• Molecular Mass: 342.41212
• Monoisotopic Mass: 342.10381345
• SMILES: c1(C(=O)N2C(C(=O)NCC2)Cc2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: O=C1NCCN(C1Cc1ccccc1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C18H18N2O3S/c1-12(21)16-10-14(11-24-16)18(23)20-8-7-19-17(22)15(20)9-13-5-3-2-4-6-13/h2-6,10-11,15H,7-9H2,1H3,(H,19,22)
• InChIKey: NIJQQICDDQBNPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-acetylthiophene-3-carbonyl)-3-benzylpiperazin-2-one
• IUPAC Traditional name: 4-(5-acetylthiophene-3-carbonyl)-3-benzylpiperazin-2-one
• Synonyms: 4-[(5-acetyl-3-thienyl)carbonyl]-3-benzylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6900495
• LogD (pH = 7.4): 1.6900492
• Log P: 1.6900495
• Molar Refractivity: 92.1699 cm^3
• Polarizability: 34.891182 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.25
• LOG S: -3.22
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4