2-{2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 433389
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(Cc2nc3c(s2)cccc3)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H21N5OS/c19-16(24)11-23-9-7-20-18(23)13-4-3-8-22(10-13)12-17-21-14-5-1-2-6-15(14)25-17/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,19,24)
• InChIKey: ORTWOTIGPPESGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.448469
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.410705
• LogD (pH = 7.4): 0.6554716
• Log P: 1.4529561
• Molar Refractivity: 96.8396 cm^3
• Polarizability: 38.688347 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -3.24
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 5