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

• ChemBase ID: 661783
• Molecular Formular: C27H32N2O5
• Molecular Mass: 464.55338
• Monoisotopic Mass: 464.23112213
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cc(OC)ccc3)CC1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C27H32N2O5/c1-32-22-5-2-4-19(14-22)18-29-11-9-27(31,10-12-29)21-7-8-24-20(15-21)16-25(34-24)26(30)28-17-23-6-3-13-33-23/h2,4-5,7-8,14-16,23,31H,3,6,9-13,17-18H2,1H3,(H,28,30)
• InChIKey: CRYZEZCDINCVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807199
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4781389
• LogD (pH = 7.4): 1.2889681
• Log P: 2.2953026
• Molar Refractivity: 130.2388 cm^3
• Polarizability: 51.285717 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.77
• LOG S: -5.25
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 6