5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 426658
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2)C(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)NC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N2O5/c1-32-23-10-8-20(17-24(23)33-2)28-26(30)25-16-18-15-19(7-9-22(18)34-25)27(31)11-13-29(14-12-27)21-5-3-4-6-21/h7-10,15-17,21,31H,3-6,11-14H2,1-2H3,(H,28,30)
• InChIKey: JBGZLHMKPPKMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-(1-cyclopentyl-4-hydroxy-4-piperidinyl)-N-(3,4-dimethoxyphenyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.517372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.006768616
• LogD (pH = 7.4): 1.3117371
• Log P: 3.3668396
• Molar Refractivity: 131.8063 cm^3
• Polarizability: 51.45679 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.17
• LOG S: -5.45
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 4