1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 486848
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)CC)CCC2)c(ccs1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H23NO2S/c1-3-15-6-7-16(21-15)12-19-9-4-5-14(11-19)17(20)18-13(2)8-10-22-18/h6-8,10,14H,3-5,9,11-12H2,1-2H3
• InChIKey: YWVYTEFXPUIBGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: {1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.577435
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.057182
• LogD (pH = 7.4): 3.7177405
• Log P: 4.106533
• Molar Refractivity: 90.6414 cm^3
• Polarizability: 34.555717 Å^3
• Polar Surface Area: 33.45 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: 4.61
• LOG S: -3.72
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4