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

• ChemBase ID: 427732
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1sccc1C)C)Cc1cccnc1
• InChI: InChI=1S/C19H24N4O2S/c1-14-5-9-26-17(14)13-22(2)18(24)10-16-19(25)21-7-8-23(16)12-15-4-3-6-20-11-15/h3-6,9,11,16H,7-8,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: SQURTLTWXMJQDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.967055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.55262893
• LogD (pH = 7.4): 1.1229678
• Log P: 1.1382997
• Molar Refractivity: 101.9669 cm^3
• Polarizability: 39.23252 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -0.56
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6