1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase ID: 853630
• Molecular Formular: C15H23N3OS
• Molecular Mass: 293.42762
• Monoisotopic Mass: 293.15618337
• SMILES: N1(C(=O)CCc2ccncc2)CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C15H23N3OS/c1-20-13-12-17-8-10-18(11-9-17)15(19)3-2-14-4-6-16-7-5-14/h4-7H,2-3,8-13H2,1H3
• InChIKey: CLSRWQPSLOPFPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC Traditional name: 1-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}-3-(pyridin-4-yl)propan-1-one
• Synonyms: 1-[2-(methylthio)ethyl]-4-(3-pyridin-4-ylpropanoyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.6986247
• LogD (pH = 7.4): 0.9044617
• Log P: 1.1177886
• Molar Refractivity: 84.6013 cm^3
• Polarizability: 32.90933 Å^3
• Polar Surface Area: 36.44 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: 1.21
• LOG S: -1.07
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6