5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-(oxolan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 471607
• Molecular Formular: C26H29FN2O4
• Molecular Mass: 452.5178632
• Monoisotopic Mass: 452.21113564
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(F)cc1)O)cc2)C(=O)NCC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)NCC1CCCO1
• InChI: InChI=1S/C26H29FN2O4/c27-21-6-3-18(4-7-21)17-29-11-9-26(31,10-12-29)20-5-8-23-19(14-20)15-24(33-23)25(30)28-16-22-2-1-13-32-22/h3-8,14-15,22,31H,1-2,9-13,16-17H2,(H,28,30)
• InChIKey: RKMNJBRTBSOKJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.085927576
• LogD (pH = 7.4): 1.8543869
• Log P: 2.595676
• Molar Refractivity: 123.992 cm^3
• Polarizability: 48.42465 Å^3
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.0
• LOG S: -5.73
• Polar Surface Area: 74.94 Å^2
• Rotatable Bonds: 6