4-benzyl-N-(4-cyano-2-ethylphenyl)-2-(hydroxymethyl)piperazine-1-carboxamide

• ChemBase ID: 364020
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C(=O)(N1C(CN(CC1)Cc1ccccc1)CO)Nc1c(cc(C#N)cc1)CC
• Canonical SMILES: OCC1CN(CCN1C(=O)Nc1ccc(cc1CC)C#N)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O2/c1-2-19-12-18(13-23)8-9-21(19)24-22(28)26-11-10-25(15-20(26)16-27)14-17-6-4-3-5-7-17/h3-9,12,20,27H,2,10-11,14-16H2,1H3,(H,24,28)
• InChIKey: IRZSPKCUOSNZSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-N-(4-cyano-2-ethylphenyl)-2-(hydroxymethyl)piperazine-1-carboxamide
• IUPAC Traditional name: 4-benzyl-N-(4-cyano-2-ethylphenyl)-2-(hydroxymethyl)piperazine-1-carboxamide
• Synonyms: 4-benzyl-N-(4-cyano-2-ethylphenyl)-2-(hydroxymethyl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.173721
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6135359
• LogD (pH = 7.4): 2.946827
• Log P: 3.0801067
• Molar Refractivity: 111.3801 cm^3
• Polarizability: 41.995117 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.52
• LOG S: -4.38
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5