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

• ChemBase ID: 536129
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cc2sccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)Cc1cccs1
• InChI: InChI=1S/C18H19N3OS2/c22-17(11-14-6-4-10-23-14)19-13-5-3-9-21(12-13)18-20-15-7-1-2-8-16(15)24-18/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,19,22)
• InChIKey: YLHFJHRDJVOJMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.282269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1399555
• LogD (pH = 7.4): 4.1404085
• Log P: 4.140414
• Molar Refractivity: 97.2472 cm^3
• Polarizability: 38.362026 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.88
• LOG S: -5.56
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4