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

• ChemBase ID: 771832
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2ncsc2)CCCC1
• Canonical SMILES: c1scc(n1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N4S/c1-2-6-14-13(5-1)18-16(19-14)15-7-3-4-8-20(15)9-12-10-21-11-17-12/h1-2,5-6,10-11,15H,3-4,7-9H2,(H,18,19)
• InChIKey: AONCXLAMQOTCHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3141687
• LogD (pH = 7.4): 2.7898269
• Log P: 2.8011274
• Molar Refractivity: 84.0243 cm^3
• Polarizability: 33.862347 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.93
• LOG S: -2.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3