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

• ChemBase ID: 672021
• Molecular Formular: C17H20N4S
• Molecular Mass: 312.4325
• Monoisotopic Mass: 312.14086766
• SMILES: c1(nc(cs1)C)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1csc(n1)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N4S/c1-12-11-22-17(18-12)21-8-4-5-13(10-21)9-16-19-14-6-2-3-7-15(14)20-16/h2-3,6-7,11,13H,4-5,8-10H2,1H3,(H,19,20)
• InChIKey: RJANLWWSXRSGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.51733
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8344493
• LogD (pH = 7.4): 3.4788375
• Log P: 3.501283
• Molar Refractivity: 89.4053 cm^3
• Polarizability: 35.143253 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: 2
• H Donor: 1
• Log P: 2.82
• LOG S: -5.91
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3