1-(2,5-dimethylfuran-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase ID: 540574
• Molecular Formular: C20H23NO3S
• Molecular Mass: 357.46652
• Monoisotopic Mass: 357.1398646
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)c(oc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H23NO3S/c1-13-11-18(14(2)24-13)20(23)21-10-4-5-16(12-21)19(22)15-6-8-17(25-3)9-7-15/h6-9,11,16H,4-5,10,12H2,1-3H3
• InChIKey: SOBLXHCCAQACCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dimethylfuran-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC Traditional name: 1-(2,5-dimethylfuran-3-carbonyl)-3-[4-(methylsulfanyl)benzoyl]piperidine
• Synonyms: [1-(2,5-dimethyl-3-furoyl)-3-piperidinyl][4-(methylthio)phenyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 3.79
• LOG S: -4.85
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 3.4220805
• LogD (pH = 7.4): 3.4220808
• Log P: 3.4220808
• Molar Refractivity: 102.5465 cm^3
• Polarizability: 38.41416 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.390938
• H Acceptors: 2
• H Donor: 0