N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide

• ChemBase ID: 864863
• Molecular Formular: C23H27N3O4S
• Molecular Mass: 441.54318
• Monoisotopic Mass: 441.17222736
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2cc(c(c(c2)OC)OC)OC)CCC1
• Canonical SMILES: COc1cc(CC(=O)NC2CCCN(C2)c2nc3c(s2)cccc3)cc(c1OC)OC
• InChI: InChI=1S/C23H27N3O4S/c1-28-18-11-15(12-19(29-2)22(18)30-3)13-21(27)24-16-7-6-10-26(14-16)23-25-17-8-4-5-9-20(17)31-23/h4-5,8-9,11-12,16H,6-7,10,13-14H2,1-3H3,(H,24,27)
• InChIKey: URWWFRMMBGUGSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-(3,4,5-trimethoxyphenyl)acetamide
• Synonyms: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-2-(3,4,5-trimethoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.085773
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.7540605
• LogD (pH = 7.4): 3.7545133
• Log P: 3.754519
• Molar Refractivity: 119.7469 cm^3
• Polarizability: 47.271847 Å^3
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.78
• Polar Surface Area: 72.92 Å^2
• Rotatable Bonds: 4