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

• ChemBase ID: 328416
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1cscc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cscc1)C)CCc1ccccc1
• InChI: InChI=1S/C20H25N3O2S/c1-22(14-17-8-12-26-15-17)19(24)13-18-20(25)21-9-11-23(18)10-7-16-5-3-2-4-6-16/h2-6,8,12,15,18H,7,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: XKFBXVVUKHWEIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.246413
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5886346
• LogD (pH = 7.4): 1.8803228
• Log P: 1.9987725
• Molar Refractivity: 104.0535 cm^3
• Polarizability: 40.125076 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: 3.02
• LOG S: -2.26
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7