5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 791503
• Molecular Formular: C30H32N2O4
• Molecular Mass: 484.58608
• Monoisotopic Mass: 484.23620751
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(cc1)CC)O)cc2)C(=O)Nc1c(OC)cccc1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)Nc1ccccc1OC
• InChI: InChI=1S/C30H32N2O4/c1-3-21-8-10-22(11-9-21)20-32-16-14-30(34,15-17-32)24-12-13-26-23(18-24)19-28(36-26)29(33)31-25-6-4-5-7-27(25)35-2/h4-13,18-19,34H,3,14-17,20H2,1-2H3,(H,31,33)
• InChIKey: QCYGIVMRKJMRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(4-ethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(4-ethylbenzyl)-4-hydroxy-4-piperidinyl]-N-(2-methoxyphenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.456375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8096582
• LogD (pH = 7.4): 3.507406
• Log P: 4.852272
• Molar Refractivity: 143.1847 cm^3
• Polarizability: 55.52118 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.52
• LOG S: -6.44
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 5