1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine

• ChemBase ID: 651635
• Molecular Formular: C19H23N3OS
• Molecular Mass: 341.47042
• Monoisotopic Mass: 341.15618337
• SMILES: C(=O)(c1c(SC)cccc1)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H23N3OS/c1-14-12-16(13-15(2)20-14)21-8-10-22(11-9-21)19(23)17-6-4-5-7-18(17)24-3/h4-7,12-13H,8-11H2,1-3H3
• InChIKey: OBNNXLPSBMHYDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-[2-(methylsulfanyl)benzoyl]piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[2-(methylthio)benzoyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7713595
• LogD (pH = 7.4): 1.0706903
• Log P: 2.682763
• Molar Refractivity: 101.2634 cm^3
• Polarizability: 38.047314 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.26
• LOG S: -3.62
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3