N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 864572
• Molecular Formular: C30H31FN2O3
• Molecular Mass: 486.5771432
• Monoisotopic Mass: 486.23187108
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)C)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCCc1ccccc1F
• InChI: InChI=1S/C30H31FN2O3/c1-21-6-8-22(9-7-21)20-33-16-13-30(35,14-17-33)25-10-11-27-24(18-25)19-28(36-27)29(34)32-15-12-23-4-2-3-5-26(23)31/h2-11,18-19,35H,12-17,20H2,1H3,(H,32,34)
• InChIKey: IAXOYVASDOYBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)ethyl]-5-{4-hydroxy-1-[(4-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(4-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6526579
• LogD (pH = 7.4): 3.3465626
• Log P: 4.7036424
• Molar Refractivity: 140.1461 cm^3
• Polarizability: 54.291916 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -7.55
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7