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

• ChemBase ID: 668183
• Molecular Formular: C29H30FN3O3
• Molecular Mass: 487.5652032
• Monoisotopic Mass: 487.22712006
• SMILES: c1(oc2c(c1)cc(C1(CCN(CC1)Cc1ccc(F)cc1)O)cc2)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)(O)c1ccc2c(c1)cc(o2)C(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C29H30FN3O3/c1-32(15-11-25-4-2-3-14-31-25)28(34)27-19-22-18-23(7-10-26(22)36-27)29(35)12-16-33(17-13-29)20-21-5-8-24(30)9-6-21/h2-10,14,18-19,35H,11-13,15-17,20H2,1H3
• InChIKey: VLQKWWDXDZAOJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 5-{1-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-4-yl}-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 5-[1-(4-fluorobenzyl)-4-hydroxy-4-piperidinyl]-N-methyl-N-[2-(2-pyridinyl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6723879
• LogD (pH = 7.4): 2.4842303
• Log P: 3.2260482
• Molar Refractivity: 137.2669 cm^3
• Polarizability: 53.465954 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -5.91
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7