5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 699409
• Molecular Formular: C27H34N2O3
• Molecular Mass: 434.57046
• Monoisotopic Mass: 434.25694296
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(cc(cc3)C)C)CC1)O)cc2)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccc(cc1C)C)C
• InChI: InChI=1S/C27H34N2O3/c1-18(2)16-28-26(30)25-15-22-14-23(7-8-24(22)32-25)27(31)9-11-29(12-10-27)17-21-6-5-19(3)13-20(21)4/h5-8,13-15,18,31H,9-12,16-17H2,1-4H3,(H,28,30)
• InChIKey: FUIQOQQLSLETKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(2,4-dimethylphenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(2,4-dimethylbenzyl)-4-hydroxy-4-piperidinyl]-N-isobutyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.814182
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1160431
• LogD (pH = 7.4): 2.7197878
• Log P: 4.305531
• Molar Refractivity: 129.3475 cm^3
• Polarizability: 50.51539 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.62
• LOG S: -6.4
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 5