2-[3-(methylsulfanyl)phenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 612513
• Molecular Formular: C20H28N2O2S
• Molecular Mass: 360.51352
• Monoisotopic Mass: 360.18714915
• SMILES: C(=O)(N1CCCCC1)C1CCN(C(=O)Cc2cc(SC)ccc2)CC1
• Canonical SMILES: CSc1cccc(c1)CC(=O)N1CCC(CC1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H28N2O2S/c1-25-18-7-5-6-16(14-18)15-19(23)21-12-8-17(9-13-21)20(24)22-10-3-2-4-11-22/h5-7,14,17H,2-4,8-13,15H2,1H3
• InChIKey: WVGMIEXSVWFFBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylsulfanyl)phenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[3-(methylsulfanyl)phenyl]-1-[4-(piperidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 1-{[3-(methylthio)phenyl]acetyl}-4-(1-piperidinylcarbonyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4435062
• LogD (pH = 7.4): 2.443507
• Log P: 2.443507
• Molar Refractivity: 103.8796 cm^3
• Polarizability: 40.10825 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.93
• LOG S: -4.33
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4