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

• ChemBase ID: 381623
• Molecular Formular: C17H18ClN5OS
• Molecular Mass: 375.87572
• Monoisotopic Mass: 375.0920589
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1nc2c(s1)cc(cc2)Cl
• InChI: InChI=1S/C17H18ClN5OS/c18-12-1-2-13-14(9-12)25-17(21-13)22-6-3-11(4-7-22)16-20-5-8-23(16)10-15(19)24/h1-2,5,8-9,11H,3-4,6-7,10H2,(H2,19,24)
• InChIKey: WAWCPCZLGXEOQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7401186
• LogD (pH = 7.4): 2.5583446
• Log P: 2.678824
• Molar Refractivity: 97.8306 cm^3
• Polarizability: 38.342403 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.38
• LOG S: -3.12
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4