4-{[1-(2-methoxyacetyl)piperidin-4-yl]oxy}-N-[1-(thiophen-3-yl)propan-2-yl]benzamide

• ChemBase ID: 323552
• Molecular Formular: C22H28N2O4S
• Molecular Mass: 416.53372
• Monoisotopic Mass: 416.17697839
• SMILES: N1(C(=O)COC)CCC(CC1)Oc1ccc(C(=O)NC(Cc2cscc2)C)cc1
• Canonical SMILES: COCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NC(Cc1cscc1)C
• InChI: InChI=1S/C22H28N2O4S/c1-16(13-17-9-12-29-15-17)23-22(26)18-3-5-19(6-4-18)28-20-7-10-24(11-8-20)21(25)14-27-2/h3-6,9,12,15-16,20H,7-8,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: UUUWGEQMSWRJFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.179621
• LogD (pH = 7.4): 2.1796212
• Log P: 2.1796212
• Molar Refractivity: 113.5642 cm^3
• Polarizability: 43.535778 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: 2.1
• LOG S: -4.3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7