3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide

• ChemBase ID: 629548
• Molecular Formular: C22H25FN2O4
• Molecular Mass: 400.4433032
• Monoisotopic Mass: 400.17983551
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCc3c(F)cccc3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C22H25FN2O4/c1-15(26)25-11-9-18(10-12-25)29-21-13-16(7-8-20(21)28-2)22(27)24-14-17-5-3-4-6-19(17)23/h3-8,13,18H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: DWBNAQQUYSYPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-N-(2-fluorobenzyl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.577613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8530949
• LogD (pH = 7.4): 1.8530952
• Log P: 1.8530952
• Molar Refractivity: 107.5108 cm^3
• Polarizability: 40.85756 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 1.51
• LOG S: -4.29