1-{[2-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 362329
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: C(=O)(N1CCN(Cc2c(SC)cccc2)CC1)c1[nH]ccc1
• Canonical SMILES: CSc1ccccc1CN1CCN(CC1)C(=O)c1[nH]ccc1
• InChI: InChI=1S/C17H21N3OS/c1-22-16-7-3-2-5-14(16)13-19-9-11-20(12-10-19)17(21)15-6-4-8-18-15/h2-8,18H,9-13H2,1H3
• InChIKey: MILSIOWQSDUFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-{[2-(methylsulfanyl)phenyl]methyl}-4-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: 1-[2-(methylthio)benzyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.96
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 0.54

JChem

• Molar Refractivity: 92.9877 cm^3
• Polarizability: 35.35628 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.757144
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2371186
• LogD (pH = 7.4): 2.390264
• Log P: 2.4709332