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

• ChemBase ID: 865249
• Molecular Formular: C22H25ClN2O4
• Molecular Mass: 416.8979
• Monoisotopic Mass: 416.15028497
• SMILES: N1(C(=O)C)CCC(Oc2c(cc(C(=O)NCc3ccc(Cl)cc3)cc2)OC)CC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc(cc1)Cl
• InChI: InChI=1S/C22H25ClN2O4/c1-15(26)25-11-9-19(10-12-25)29-20-8-5-17(13-21(20)28-2)22(27)24-14-16-3-6-18(23)7-4-16/h3-8,13,19H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: JSTKKKFSJGMNRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.669126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3144376
• LogD (pH = 7.4): 2.3144379
• Log P: 2.3144379
• Molar Refractivity: 112.0992 cm^3
• Polarizability: 43.050568 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: 2.08
• LOG S: -5.04
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5