3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide

• ChemBase ID: 498327
• Molecular Formular: C20H27N3OS
• Molecular Mass: 357.51288
• Monoisotopic Mass: 357.1874835
• SMILES: N1(c2cc(ccc2)C)CCN(CCC(=O)NCCc2sccc2)CC1
• Canonical SMILES: O=C(CCN1CCN(CC1)c1cccc(c1)C)NCCc1cccs1
• InChI: InChI=1S/C20H27N3OS/c1-17-4-2-5-18(16-17)23-13-11-22(12-14-23)10-8-20(24)21-9-7-19-6-3-15-25-19/h2-6,15-16H,7-14H2,1H3,(H,21,24)
• InChIKey: QSTFBBQNMLXHPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(thiophen-2-yl)ethyl]propanamide
• Synonyms: 3-[4-(3-methylphenyl)-1-piperazinyl]-N-[2-(2-thienyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.814526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9034822
• LogD (pH = 7.4): 2.6769989
• Log P: 3.4995759
• Molar Refractivity: 105.4487 cm^3
• Polarizability: 40.056664 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.15
• LOG S: -4.5
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7