2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile

• ChemBase ID: 707276
• Molecular Formular: C17H16ClN3OS
• Molecular Mass: 345.84644
• Monoisotopic Mass: 345.07026083
• SMILES: N1(C(=O)CN(C(C1)C)Cc1sc(cc1)Cl)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CC(C)N(CC1=O)Cc1ccc(s1)Cl
• InChI: InChI=1S/C17H16ClN3OS/c1-12-9-21(15-5-3-2-4-13(15)8-19)17(22)11-20(12)10-14-6-7-16(18)23-14/h2-7,12H,9-11H2,1H3
• InChIKey: ZQHNZSFTGQXXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-{4-[(5-chlorothiophen-2-yl)methyl]-5-methyl-2-oxopiperazin-1-yl}benzonitrile
• Synonyms: 2-{4-[(5-chloro-2-thienyl)methyl]-5-methyl-2-oxo-1-piperazinyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.490019
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3545165
• LogD (pH = 7.4): 3.4733164
• Log P: 3.4750621
• Molar Refractivity: 91.1045 cm^3
• Polarizability: 35.387444 Å^3
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.62
• Polar Surface Area: 47.34 Å^2
• Rotatable Bonds: 3