N-benzyl-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-ethylpropanamide

• ChemBase ID: 336426
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(N2CCN(CCC(=O)N(Cc3ccccc3)CC)CC2)c(C#N)nccn1
• Canonical SMILES: CCN(C(=O)CCN1CCN(CC1)c1nccnc1C#N)Cc1ccccc1
• InChI: InChI=1S/C21H26N6O/c1-2-26(17-18-6-4-3-5-7-18)20(28)8-11-25-12-14-27(15-13-25)21-19(16-22)23-9-10-24-21/h3-7,9-10H,2,8,11-15,17H2,1H3
• InChIKey: SHDJMTITGUEALO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-ethylpropanamide
• IUPAC Traditional name: N-benzyl-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-ethylpropanamide
• Synonyms: N-benzyl-3-[4-(3-cyanopyrazin-2-yl)piperazin-1-yl]-N-ethylpropanamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5312551
• Log P: 1.7661551
• Molar Refractivity: 109.6468 cm^3
• Polarizability: 41.52941 Å^3
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.010277459

供应商提供(Chembridge)

• Log P: 1.52
• LOG S: -3.52
• Polar Surface Area: 76.36 Å^2
• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 0