2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 568503
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)c2cc3scnc3cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H19N5O2S/c19-16(24)10-22-7-5-20-17(22)13-2-1-6-23(9-13)18(25)12-3-4-14-15(8-12)26-11-21-14/h3-5,7-8,11,13H,1-2,6,9-10H2,(H2,19,24)
• InChIKey: UOUJRMGPKATSPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1,3-benzothiazol-6-ylcarbonyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.384968
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.10683125
• LogD (pH = 7.4): 0.71175796
• Log P: 0.7363853
• Molar Refractivity: 97.8417 cm^3
• Polarizability: 38.255486 Å^3
• Polar Surface Area: 94.11 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: -0.89
• LOG S: -2.44
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4