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

• ChemBase ID: 626606
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(Cc1nccnc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnccn1)C)CCCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-25(16-18-15-22-9-10-23-18)20(27)14-19-21(28)24-11-13-26(19)12-5-8-17-6-3-2-4-7-17/h2-4,6-7,9-10,15,19H,5,8,11-14,16H2,1H3,(H,24,28)
• InChIKey: DCSZRVIYDYHHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.858223
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2498437
• LogD (pH = 7.4): 0.14815225
• Log P: 0.30902627
• Molar Refractivity: 106.7127 cm^3
• Polarizability: 41.524647 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.3
• LOG S: -1.7
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 8