4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase ID: 716400
• Molecular Formular: C23H28N2O4S
• Molecular Mass: 428.54442
• Monoisotopic Mass: 428.17697839
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NCc2cc(SC)ccc2)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C23H28N2O4S/c1-28-16-22(26)25-12-10-20(11-13-25)29-19-8-6-18(7-9-19)23(27)24-15-17-4-3-5-21(14-17)30-2/h3-9,14,20H,10-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: JQGNPWPGRNBZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[3-(methylthio)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.32216
• LogD (pH = 7.4): 2.32216
• Log P: 2.32216
• Molar Refractivity: 120.0435 cm^3
• Polarizability: 46.061264 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -4.84
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6