2-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1-benzofuran-5-carboxamide

• ChemBase ID: 741657
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: c12cc(oc1ccc(C(=O)NCCN1CC(c3ccccc3)CCC1)c2)C
• Canonical SMILES: Cc1oc2c(c1)cc(cc2)C(=O)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-17-14-21-15-19(9-10-22(21)27-17)23(26)24-11-13-25-12-5-8-20(16-25)18-6-3-2-4-7-18/h2-4,6-7,9-10,14-15,20H,5,8,11-13,16H2,1H3,(H,24,26)
• InChIKey: IIUBKDXRIPHYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-[2-(3-phenylpiperidin-1-yl)ethyl]-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-[2-(3-phenyl-1-piperidinyl)ethyl]-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.814778
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0817884
• LogD (pH = 7.4): 2.8548324
• Log P: 3.7740343
• Molar Refractivity: 108.7516 cm^3
• Polarizability: 42.54053 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: 4.12
• LOG S: -5.36
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 5