1-(3-chlorophenyl)-4-(5-methylthiophene-2-carbonyl)piperazin-2-one

• ChemBase ID: 852280
• Molecular Formular: C16H15ClN2O2S
• Molecular Mass: 334.8205
• Monoisotopic Mass: 334.05427641
• SMILES: N1(C(=O)CN(C(=O)c2sc(cc2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1=O)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C16H15ClN2O2S/c1-11-5-6-14(22-11)16(21)18-7-8-19(15(20)10-18)13-4-2-3-12(17)9-13/h2-6,9H,7-8,10H2,1H3
• InChIKey: CYKGFMUCFHUIPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-4-(5-methylthiophene-2-carbonyl)piperazin-2-one
• IUPAC Traditional name: 1-(3-chlorophenyl)-4-(5-methylthiophene-2-carbonyl)piperazin-2-one
• Synonyms: 1-(3-chlorophenyl)-4-[(5-methyl-2-thienyl)carbonyl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.287694
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0388515
• LogD (pH = 7.4): 3.0388513
• Log P: 3.0388515
• Molar Refractivity: 87.1896 cm^3
• Polarizability: 32.94396 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.91
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2