N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 636876
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: N1(C(=O)Nc2c(OCC)cccc2)C(C(=O)N(CC1)Cc1ccc(cc1)C)C
• Canonical SMILES: CCOc1ccccc1NC(=O)N1CCN(C(=O)C1C)Cc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O3/c1-4-28-20-8-6-5-7-19(20)23-22(27)25-14-13-24(21(26)17(25)3)15-18-11-9-16(2)10-12-18/h5-12,17H,4,13-15H2,1-3H3,(H,23,27)
• InChIKey: MEUJLQFOGIKCBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(2-ethoxyphenyl)-2-methyl-4-[(4-methylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-(2-ethoxyphenyl)-2-methyl-4-(4-methylbenzyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.277426
• LogD (pH = 7.4): 3.2774103
• Log P: 3.277426
• Molar Refractivity: 110.4818 cm^3
• Polarizability: 41.747025 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.53
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5