N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 412133
• Molecular Formular: C25H29FN2O2
• Molecular Mass: 408.5083632
• Monoisotopic Mass: 408.2213064
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(F)ccc3)CCC2)CC)oc2c(c1)cccc2
• Canonical SMILES: CCN(C(=O)c1cc2c(o1)cccc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H29FN2O2/c1-2-28(25(29)24-16-21-9-3-4-11-23(21)30-24)18-20-8-6-13-27(17-20)14-12-19-7-5-10-22(26)15-19/h3-5,7,9-11,15-16,20H,2,6,8,12-14,17-18H2,1H3
• InChIKey: NESFIPBVVKVOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1-benzofuran-2-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4943341
• LogD (pH = 7.4): 3.2406645
• Log P: 4.3919706
• Molar Refractivity: 118.1513 cm^3
• Polarizability: 45.929523 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.44
• LOG S: -4.95
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 6