N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide

• ChemBase ID: 483753
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: C(C1N(Cc2cc(Oc3ccccc3)ccc2)CCNC1=O)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c1-29(18-20-16-26-10-11-27-20)24(31)15-23-25(32)28-12-13-30(23)17-19-6-5-9-22(14-19)33-21-7-3-2-4-8-21/h2-11,14,16,23H,12-13,15,17-18H2,1H3,(H,28,32)
• InChIKey: YYYWLZNKBPKZJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}-N-(pyrazin-2-ylmethyl)acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]-N-(2-pyrazinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.412259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40122616
• LogD (pH = 7.4): 1.0561156
• Log P: 1.0760835
• Molar Refractivity: 123.5975 cm^3
• Polarizability: 48.24089 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.65
• LOG S: -1.38
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8