3-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)piperidine-3-carbonyl]pyridine

• ChemBase ID: 492570
• Molecular Formular: C21H19FN2O3
• Molecular Mass: 366.3855632
• Monoisotopic Mass: 366.1379707
• SMILES: c1(C(=O)N2CC(C(=O)c3cnccc3)CCC2)oc2c(c1C)cccc2F
• Canonical SMILES: O=C(c1oc2c(c1C)cccc2F)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H19FN2O3/c1-13-16-7-2-8-17(22)20(16)27-19(13)21(26)24-10-4-6-15(12-24)18(25)14-5-3-9-23-11-14/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3
• InChIKey: PHQNGGHGLRDNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842986
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7645395
• LogD (pH = 7.4): 2.771975
• Log P: 2.772071
• Molar Refractivity: 98.7941 cm^3
• Polarizability: 38.051437 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.12
• LOG S: -4.3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 3