3-(methylsulfanyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase ID: 551826
• Molecular Formular: C14H23N3OS
• Molecular Mass: 281.41692
• Monoisotopic Mass: 281.15618337
• SMILES: N1(C(=O)CCSC)C(CCn2nccc2)CCCC1
• Canonical SMILES: CSCCC(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C14H23N3OS/c1-19-12-7-14(18)17-10-3-2-5-13(17)6-11-16-9-4-8-15-16/h4,8-9,13H,2-3,5-7,10-12H2,1H3
• InChIKey: FVBPXYTVIPUHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-1-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(methylsulfanyl)-1-{2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• Synonyms: 1-[3-(methylthio)propanoyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6747445
• LogD (pH = 7.4): 1.6748792
• Log P: 1.674881
• Molar Refractivity: 91.0105 cm^3
• Polarizability: 30.93332 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.8
• LOG S: -2.79
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 6