N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 568724
• Molecular Formular: C22H25N3O3S
• Molecular Mass: 411.5172
• Monoisotopic Mass: 411.16166268
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H25N3O3S/c1-27-18-10-9-15(12-19(18)28-2)13-21(26)23-16-6-5-11-25(14-16)22-24-17-7-3-4-8-20(17)29-22/h3-4,7-10,12,16H,5-6,11,13-14H2,1-2H3,(H,23,26)
• InChIKey: WKHFCDSRYKHRNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4-dimethoxyphenyl)acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(3,4-dimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1928215
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9117317
• LogD (pH = 7.4): 3.9121845
• Log P: 3.9121902
• Molar Refractivity: 113.2837 cm^3
• Polarizability: 44.746735 Å^3
• Polar Surface Area: 63.69 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: 3.89
• LOG S: -5.47
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 4