2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 716709
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(nc(cs1)C)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N4S/c1-11-10-21-16(17-11)20-8-4-5-12(9-20)15-18-13-6-2-3-7-14(13)19-15/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19)
• InChIKey: BLRNWXHBCQIYRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(4-methyl-1,3-thiazol-2-yl)piperidin-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.277883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8791745
• LogD (pH = 7.4): 3.3774498
• Log P: 3.3906353
• Molar Refractivity: 84.7532 cm^3
• Polarizability: 33.29929 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -5.39
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 2