1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 348523
• Molecular Formular: C20H18FNO3S
• Molecular Mass: 371.4252232
• Monoisotopic Mass: 371.09914266
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)oc2c(c1C)cccc2F
• Canonical SMILES: O=C(c1cccs1)C1CCCN(C1)C(=O)c1oc2c(c1C)cccc2F
• InChI: InChI=1S/C20H18FNO3S/c1-12-14-6-2-7-15(21)19(14)25-18(12)20(24)22-9-3-5-13(11-22)17(23)16-8-4-10-26-16/h2,4,6-8,10,13H,3,5,9,11H2,1H3
• InChIKey: WAYWMXRHALHPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-3-(thiophene-2-carbonyl)piperidine
• Synonyms: {1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-piperidinyl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247222
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9026246
• LogD (pH = 7.4): 3.9026246
• Log P: 3.9026246
• Molar Refractivity: 97.8409 cm^3
• Polarizability: 37.636784 Å^3
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.99
• LOG S: -5.13
• Polar Surface Area: 50.52 Å^2
• Rotatable Bonds: 3