N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide

• ChemBase ID: 358626
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: N#Cc1cc(ccc1C)NC(=O)N1CCN(C(=O)C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H24N4O2/c1-15-4-6-18(10-17(15)3)13-25-8-9-26(14-21(25)27)22(28)24-20-7-5-16(2)19(11-20)12-23/h4-7,10-11H,8-9,13-14H2,1-3H3,(H,24,28)
• InChIKey: UHPIGDBCVODGHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-methylphenyl)-4-[(3,4-dimethylphenyl)methyl]-3-oxopiperazine-1-carboxamide
• Synonyms: N-(3-cyano-4-methylphenyl)-4-(3,4-dimethylbenzyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.380198
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3924642
• LogD (pH = 7.4): 3.3924637
• Log P: 3.3924642
• Molar Refractivity: 110.5801 cm^3
• Polarizability: 40.90415 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.09
• LOG S: -4.85
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3