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

• ChemBase ID: 847462
• Molecular Formular: C21H21N5OS
• Molecular Mass: 391.48934
• Monoisotopic Mass: 391.14668132
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)Cn2nc3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(Cn1nc2c(c1)cccc2)NC1CCCN(C1)c1sc2c(n1)cccc2
• InChI: InChI=1S/C21H21N5OS/c27-20(14-26-12-15-6-1-2-8-17(15)24-26)22-16-7-5-11-25(13-16)21-23-18-9-3-4-10-19(18)28-21/h1-4,6,8-10,12,16H,5,7,11,13-14H2,(H,22,27)
• InChIKey: JTBVLPMWLLNZGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129327
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8704813
• LogD (pH = 7.4): 3.870949
• Log P: 3.870955
• Molar Refractivity: 120.1159 cm^3
• Polarizability: 44.041042 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.34
• LOG S: -5.89
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4