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

• ChemBase ID: 357490
• Molecular Formular: C17H18N2O2S
• Molecular Mass: 314.40202
• Monoisotopic Mass: 314.10889883
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)C(=O)c1cscc1
• InChI: InChI=1S/C17H18N2O2S/c1-13-3-2-4-14(9-13)10-18-6-7-19(11-16(18)20)17(21)15-5-8-22-12-15/h2-5,8-9,12H,6-7,10-11H2,1H3
• InChIKey: NEHVMKDZNNFKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 32.878826 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.40419
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2364426
• LogD (pH = 7.4): 2.2364426
• Log P: 2.2364426
• Molar Refractivity: 87.4206 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 0
• Log P: 1.7
• LOG S: -2.94