N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide

• ChemBase ID: 836504
• Molecular Formular: C29H28N2O5
• Molecular Mass: 484.54302
• Monoisotopic Mass: 484.19982201
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3c(C)cccc3)CC1)O)cc2)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1oc2c(c1)cc(cc2)C1(O)CCN(CC1)Cc1ccccc1C)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H28N2O5/c1-19-4-2-3-5-20(19)17-31-12-10-29(33,11-13-31)22-6-8-24-21(14-22)15-27(36-24)28(32)30-23-7-9-25-26(16-23)35-18-34-25/h2-9,14-16,33H,10-13,17-18H2,1H3,(H,30,32)
• InChIKey: ITUIPCDCGHXSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-5-{4-hydroxy-1-[(2-methylphenyl)methyl]piperidin-4-yl}-1-benzofuran-2-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-5-[4-hydroxy-1-(2-methylbenzyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400538
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.986972
• LogD (pH = 7.4): 2.5796757
• Log P: 4.188608
• Molar Refractivity: 137.8874 cm^3
• Polarizability: 53.60447 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: 4.1
• LOG S: -5.53
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 5