1-[(3-methylpyridin-2-yl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine

• ChemBase ID: 759610
• Molecular Formular: C15H25N3S
• Molecular Mass: 279.4441
• Monoisotopic Mass: 279.17691882
• SMILES: N1(Cc2ncccc2C)CCN(CC1)CCCSC
• Canonical SMILES: CSCCCN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C15H25N3S/c1-14-5-3-6-16-15(14)13-18-10-8-17(9-11-18)7-4-12-19-2/h3,5-6H,4,7-13H2,1-2H3
• InChIKey: YLPIZPIBZVXUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine
• IUPAC Traditional name: 1-[(3-methylpyridin-2-yl)methyl]-4-[3-(methylsulfanyl)propyl]piperazine
• Synonyms: 1-[(3-methyl-2-pyridinyl)methyl]-4-[3-(methylthio)propyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.66934043
• LogD (pH = 7.4): 1.1291934
• Log P: 2.1472194
• Molar Refractivity: 84.8502 cm^3
• Polarizability: 33.172916 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.01
• LOG S: 0.21
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6