N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide

• ChemBase ID: 595100
• Molecular Formular: C16H22N4OS
• Molecular Mass: 318.43708
• Monoisotopic Mass: 318.15143234
• SMILES: C(=O)(N1CCN(CC1)CCSC)Nc1cc(C#N)c(cc1)C
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)Nc1ccc(c(c1)C#N)C
• InChI: InChI=1S/C16H22N4OS/c1-13-3-4-15(11-14(13)12-17)18-16(21)20-7-5-19(6-8-20)9-10-22-2/h3-4,11H,5-10H2,1-2H3,(H,18,21)
• InChIKey: LMSHPMSFWOJXHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-methylphenyl)-4-[2-(methylsulfanyl)ethyl]piperazine-1-carboxamide
• Synonyms: N-(3-cyano-4-methylphenyl)-4-[2-(methylthio)ethyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1394784
• Log P: 2.333769
• Molar Refractivity: 93.3299 cm^3
• Polarizability: 34.84505 Å^3
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.432082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67864317

供应商提供(Chembridge)

• Log P: 2.23
• LOG S: -3.69
• Polar Surface Area: 59.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1