2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 755355
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3scnc3cc2)CC1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C18H19N5O2S/c19-16(24)10-23-8-5-20-17(23)12-3-6-22(7-4-12)18(25)13-1-2-14-15(9-13)26-11-21-14/h1-2,5,8-9,11-12H,3-4,6-7,10H2,(H2,19,24)
• InChIKey: WHPWXJUOAHEMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(1,3-benzothiazole-6-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(1,3-benzothiazol-6-ylcarbonyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.56456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06318985
• LogD (pH = 7.4): 0.5543572
• Log P: 0.58047783
• Molar Refractivity: 97.9957 cm^3
• Polarizability: 38.255573 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: -0.94
• LOG S: -2.4
• Polar Surface Area: 94.11 Å^2
• Rotatable Bonds: 4