1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 452798
• Molecular Formular: C20H25NO2S
• Molecular Mass: 343.483
• Monoisotopic Mass: 343.16060005
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H25NO2S/c1-3-16-10-11-17(23-16)14-21-12-6-7-15(13-21)20(22)18-8-4-5-9-19(18)24-2/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3
• InChIKey: ANLRGQGKOZSEMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• Synonyms: {1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.189074
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2899096
• LogD (pH = 7.4): 3.9383962
• Log P: 4.3084474
• Molar Refractivity: 101.4692 cm^3
• Polarizability: 39.024124 Å^3
• Polar Surface Area: 33.45 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: 5.0
• LOG S: -4.19
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4