N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 360412
• Molecular Formular: C21H27N3O2S
• Molecular Mass: 385.52298
• Monoisotopic Mass: 385.18239812
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1sccc1C)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2S/c1-16-9-13-27-19(16)15-23(2)20(25)14-18-21(26)22-10-12-24(18)11-8-17-6-4-3-5-7-17/h3-7,9,13,18H,8,10-12,14-15H2,1-2H3,(H,22,26)
• InChIKey: AFXAGIGGUUJIEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336058
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2550408
• LogD (pH = 7.4): 2.5312362
• Log P: 2.6446333
• Molar Refractivity: 108.8788 cm^3
• Polarizability: 41.884365 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.47
• LOG S: -2.41
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7