5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 624119
• Molecular Formular: C29H34N2O4
• Molecular Mass: 474.59126
• Monoisotopic Mass: 474.25185758
• SMILES: c1(oc2c(c1)cc(C1(CCN(C/C(=C/c3ccccc3)/C)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C29H34N2O4/c1-21(16-22-6-3-2-4-7-22)20-31-13-11-29(33,12-14-31)24-9-10-26-23(17-24)18-27(35-26)28(32)30-19-25-8-5-15-34-25/h2-4,6-7,9-10,16-18,25,33H,5,8,11-15,19-20H2,1H3,(H,30,32)/b21-16+
• InChIKey: URBHJHLVAJRXJU-LTGZKZEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 5-{4-hydroxy-1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-N-(tetrahydro-2-furanylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8072
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.36557487
• LogD (pH = 7.4): 2.1006994
• Log P: 3.3062508
• Molar Refractivity: 138.3762 cm^3
• Polarizability: 54.140736 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: 3.86
• LOG S: -6.45
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 7