2-(3-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase ID: 556327
• Molecular Formular: C18H20FNO2S
• Molecular Mass: 333.4203032
• Monoisotopic Mass: 333.11987811
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C18H20FNO2S/c1-23-12-15-8-9-17(22-15)18(21)20-10-3-2-7-16(20)13-5-4-6-14(19)11-13/h4-6,8-9,11,16H,2-3,7,10,12H2,1H3
• InChIKey: YALBLTUGTKFAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC Traditional name: 2-(3-fluorophenyl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• Synonyms: 2-(3-fluorophenyl)-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

CALCULATED PROPERTIES

JChem

• Polarizability: 34.515846 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7439156
• LogD (pH = 7.4): 3.7439156
• Log P: 3.7439156
• Molar Refractivity: 91.4889 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 3.37
• LOG S: -4.51