N-(2H-1,3-benzodioxol-5-ylmethyl)-5-(1-cyclopentyl-4-hydroxypiperidin-4-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 340320
• Molecular Formular: C27H30N2O5
• Molecular Mass: 462.5375
• Monoisotopic Mass: 462.21547207
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)C1CCCC1)O)cc2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)C1CCCC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30N2O5/c30-26(28-16-18-5-7-23-24(13-18)33-17-32-23)25-15-19-14-20(6-8-22(19)34-25)27(31)9-11-29(12-10-27)21-3-1-2-4-21/h5-8,13-15,21,31H,1-4,9-12,16-17H2,(H,28,30)
• InChIKey: JDOHHEANQLRDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.80865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.36149275
• LogD (pH = 7.4): 0.9564786
• Log P: 3.0123203
• Molar Refractivity: 127.701 cm^3
• Polarizability: 50.5392 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.17
• LOG S: -5.68
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5