2-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-7-carboxamide

• ChemBase ID: 460130
• Molecular Formular: C21H20F3N3O2
• Molecular Mass: 403.3976096
• Monoisotopic Mass: 403.15076156
• SMILES: c1(c2oc(cc2ccc1)C)C(=O)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1cc2c(o1)c(ccc2)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H20F3N3O2/c1-13-10-14-4-2-6-17(19(14)29-13)20(28)26-16-5-3-9-27(12-16)18-8-7-15(11-25-18)21(22,23)24/h2,4,6-8,10-11,16H,3,5,9,12H2,1H3,(H,26,28)
• InChIKey: CBVHSDXIHOMHPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-7-carboxamide
• IUPAC Traditional name: 2-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}-1-benzofuran-7-carboxamide
• Synonyms: 2-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8481753
• LogD (pH = 7.4): 4.033204
• Log P: 4.0362096
• Molar Refractivity: 103.883 cm^3
• Polarizability: 38.639687 Å^3
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.86
• LOG S: -7.53
• Polar Surface Area: 58.37 Å^2
• Rotatable Bonds: 3