N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide

• ChemBase ID: 619329
• Molecular Formular: C25H27N5O3
• Molecular Mass: 445.51358
• Monoisotopic Mass: 445.21138975
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(nc1)C)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)Oc1ccccc1)NCc1cnc(cn1)C
• InChI: InChI=1S/C25H27N5O3/c1-18-14-28-20(15-27-18)16-29-24(31)13-23-25(32)26-10-11-30(23)17-19-6-5-9-22(12-19)33-21-7-3-2-4-8-21/h2-9,12,14-15,23H,10-11,13,16-17H2,1H3,(H,26,32)(H,29,31)
• InChIKey: SBFWDKGZCKZKCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2-{3-oxo-1-[(3-phenoxyphenyl)methyl]piperazin-2-yl}acetamide
• Synonyms: N-[(5-methyl-2-pyrazinyl)methyl]-2-[3-oxo-1-(3-phenoxybenzyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215597
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33741823
• LogD (pH = 7.4): 0.9653846
• Log P: 0.9837777
• Molar Refractivity: 123.2923 cm^3
• Polarizability: 48.165146 Å^3
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.96
• LOG S: -3.7
• Polar Surface Area: 96.45 Å^2
• Rotatable Bonds: 8