3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane

• ChemBase ID: 692172
• Molecular Formular: C19H29N3S
• Molecular Mass: 331.51866
• Monoisotopic Mass: 331.20821894
• SMILES: N1(C2CN3CCC2CC3)CCN(CC1)CCSc1ccccc1
• Canonical SMILES: C(Sc1ccccc1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C19H29N3S/c1-2-4-18(5-3-1)23-15-14-20-10-12-22(13-11-20)19-16-21-8-6-17(19)7-9-21/h1-5,17,19H,6-16H2
• InChIKey: CEDDOFNMZZAWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-{4-[2-(phenylsulfanyl)ethyl]piperazin-1-yl}-1-azabicyclo[2.2.2]octane
• Synonyms: 3-{4-[2-(phenylthio)ethyl]-1-piperazinyl}quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.9632602
• LogD (pH = 7.4): 0.105011135
• Log P: 2.5831907
• Molar Refractivity: 101.0596 cm^3
• Polarizability: 39.74783 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.0
• LOG S: -2.32
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 5