3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 729975
• Molecular Formular: C24H27FN2O4
• Molecular Mass: 426.4805832
• Monoisotopic Mass: 426.19548557
• SMILES: N1(C(=O)c2cc3c(OCCO3)cc2)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H27FN2O4/c25-20-6-2-1-5-19(20)15-26-23(28)10-7-17-4-3-11-27(16-17)24(29)18-8-9-21-22(14-18)31-13-12-30-21/h1-2,5-6,8-9,14,17H,3-4,7,10-13,15-16H2,(H,26,28)
• InChIKey: GHKJVPAGWKCCEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)-3-piperidinyl]-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8525136
• LogD (pH = 7.4): 2.8525138
• Log P: 2.8525138
• Molar Refractivity: 114.9161 cm^3
• Polarizability: 43.80675 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -5.26
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6