N-[2-(3-fluorophenyl)ethyl]-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 520592
• Molecular Formular: C27H27FN2O4
• Molecular Mass: 462.5126832
• Monoisotopic Mass: 462.19548557
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3occc3)CC1)O)cc2)C(=O)NCCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCNC(=O)c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C27H27FN2O4/c28-22-4-1-3-19(15-22)8-11-29-26(31)25-17-20-16-21(6-7-24(20)34-25)27(32)9-12-30(13-10-27)18-23-5-2-14-33-23/h1-7,14-17,32H,8-13,18H2,(H,29,31)
• InChIKey: DAGGPECVAKUVHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-5-[1-(furan-2-ylmethyl)-4-hydroxypiperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-5-[1-(2-furylmethyl)-4-hydroxy-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6560797
• LogD (pH = 7.4): 2.4295473
• Log P: 3.2504678
• Molar Refractivity: 127.4958 cm^3
• Polarizability: 49.39236 Å^3
• Polar Surface Area: 78.85 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: 3.63
• LOG S: -6.49
• Polar Surface Area: 78.85 Å^2
• Rotatable Bonds: 7