4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase ID: 771182
• Molecular Formular: C20H25N3O4S
• Molecular Mass: 403.4952
• Monoisotopic Mass: 403.1565773
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NC(c2nccs2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(c1nccs1)C
• InChI: InChI=1S/C20H25N3O4S/c1-14(20-21-9-12-28-20)22-19(25)15-3-5-16(6-4-15)27-17-7-10-23(11-8-17)18(24)13-26-2/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H,22,25)
• InChIKey: MFDYCJVXCCYLSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• Synonyms: 4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -3.69
• Polar Surface Area: 80.76 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.847122
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9944974
• LogD (pH = 7.4): 0.9946643
• Log P: 0.9946664
• Molar Refractivity: 106.3139 cm^3
• Polarizability: 40.856133 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7