1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine

• ChemBase ID: 733860
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(N1CCN(Cc2c(C)cccc2)CC1)c1cc(ncc1)CC
• Canonical SMILES: CCc1nccc(c1)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H25N3O/c1-3-19-14-17(8-9-21-19)20(24)23-12-10-22(11-13-23)15-18-7-5-4-6-16(18)2/h4-9,14H,3,10-13,15H2,1-2H3
• InChIKey: ZTCVXDFWMFEADQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• IUPAC Traditional name: 1-(2-ethylpyridine-4-carbonyl)-4-[(2-methylphenyl)methyl]piperazine
• Synonyms: 1-(2-ethylisonicotinoyl)-4-(2-methylbenzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3484457
• LogD (pH = 7.4): 2.7907681
• Log P: 2.970486
• Molar Refractivity: 97.6952 cm^3
• Polarizability: 37.24035 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.08
• LOG S: -3.33
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4