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

• ChemBase ID: 590803
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H24N4OS/c1-2-6-19-23-17(13-26-19)20(25)24-10-5-7-14(12-24)11-18-21-15-8-3-4-9-16(15)22-18/h3-4,8-9,13-14H,2,5-7,10-12H2,1H3,(H,21,22)
• InChIKey: HUDJHCSDUMLGIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2945142
• LogD (pH = 7.4): 3.5255973
• Log P: 3.529631
• Molar Refractivity: 103.0803 cm^3
• Polarizability: 40.618793 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.97
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5