N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 380675
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: c1(oc2c(c1)cccc2)C(=O)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N2O2/c25-22(21-15-18-9-4-5-11-20(18)26-21)23-19-10-6-13-24(16-19)14-12-17-7-2-1-3-8-17/h1-5,7-9,11,15,19H,6,10,12-14,16H2,(H,23,25)
• InChIKey: HNHFTIBYNGTDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.578947
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1719722
• LogD (pH = 7.4): 2.9343166
• Log P: 3.62403
• Molar Refractivity: 103.3496 cm^3
• Polarizability: 40.785778 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.37
• LOG S: -4.67
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5