N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 405584
• Molecular Formular: C24H29FN2O3
• Molecular Mass: 412.4970632
• Monoisotopic Mass: 412.21622102
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1coc2c1C(=O)CCC2)C
• InChI: InChI=1S/C24H29FN2O3/c1-26(24(29)20-16-30-22-4-2-3-21(28)23(20)22)15-18-10-13-27(14-11-18)12-9-17-5-7-19(25)8-6-17/h5-8,16,18H,2-4,9-15H2,1H3
• InChIKey: DVFRAZPJTYWSSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.03835
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44932297
• LogD (pH = 7.4): 2.2228847
• Log P: 3.1266994
• Molar Refractivity: 115.5965 cm^3
• Polarizability: 43.285675 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.79
• LOG S: -3.77
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 6