N-[2-(2-fluorophenyl)ethyl]-5-[4-hydroxy-1-(thiophen-3-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 692753
• Molecular Formular: C27H27FN2O3S
• Molecular Mass: 478.5782832
• Monoisotopic Mass: 478.17264195
• SMILES: c1(oc2c(c1)cc(C1(CCN(Cc3cscc3)CC1)O)cc2)C(=O)NCCc1c(F)cccc1
• Canonical SMILES: O=C(c1cc2c(o1)ccc(c2)C1(O)CCN(CC1)Cc1ccsc1)NCCc1ccccc1F
• InChI: InChI=1S/C27H27FN2O3S/c28-23-4-2-1-3-20(23)7-11-29-26(31)25-16-21-15-22(5-6-24(21)33-25)27(32)9-12-30(13-10-27)17-19-8-14-34-18-19/h1-6,8,14-16,18,32H,7,9-13,17H2,(H,29,31)
• InChIKey: NAMXIRPWHODCRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.813954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1502947
• LogD (pH = 7.4): 2.911367
• Log P: 3.970663
• Molar Refractivity: 132.2107 cm^3
• Polarizability: 51.17569 Å^3
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.1
• LOG S: -6.95
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 7