1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one

• ChemBase ID: 383305
• Molecular Formular: C17H18N2O3S
• Molecular Mass: 330.40142
• Monoisotopic Mass: 330.10381345
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)c1cscc1
• InChI: InChI=1S/C17H18N2O3S/c1-22-15-4-2-13(3-5-15)10-18-7-8-19(11-16(18)20)17(21)14-6-9-23-12-14/h2-6,9,12H,7-8,10-11H2,1H3
• InChIKey: XZXKPEYBUWXXNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)piperazin-2-one
• Synonyms: 1-(4-methoxybenzyl)-4-(3-thienylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.404192
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5653499
• LogD (pH = 7.4): 1.5653499
• Log P: 1.5653499
• Molar Refractivity: 88.8426 cm^3
• Polarizability: 33.654625 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.16
• LOG S: -2.6
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4