1-(2,6-dimethylpyridin-4-yl)-4-[3-(methylsulfanyl)butyl]piperazine

• ChemBase ID: 363594
• Molecular Formular: C16H27N3S
• Molecular Mass: 293.47068
• Monoisotopic Mass: 293.19256888
• SMILES: N1(c2cc(nc(c2)C)C)CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCN(CC1)c1cc(C)nc(c1)C)C
• InChI: InChI=1S/C16H27N3S/c1-13-11-16(12-14(2)17-13)19-9-7-18(8-10-19)6-5-15(3)20-4/h11-12,15H,5-10H2,1-4H3
• InChIKey: BBKHNRAJAWRRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(methylsulfanyl)butyl]piperazine
• IUPAC Traditional name: 1-(2,6-dimethylpyridin-4-yl)-4-[3-(methylsulfanyl)butyl]piperazine
• Synonyms: 1-(2,6-dimethyl-4-pyridinyl)-4-[3-(methylthio)butyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.4034243
• LogD (pH = 7.4): -0.33918354
• Log P: 2.2945106
• Molar Refractivity: 89.8681 cm^3
• Polarizability: 34.542507 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.2
• LOG S: -3.06
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5