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

• ChemBase ID: 677499
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: c1(nc(sc1)C)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N4OS/c1-11-18-15(10-23-11)17(22)21-8-4-5-12(9-21)16-19-13-6-2-3-7-14(13)20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: VBFVLGXQCIUYGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0752976
• LogD (pH = 7.4): 2.2706318
• Log P: 2.2738786
• Molar Refractivity: 89.2003 cm^3
• Polarizability: 35.09471 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.16
• LOG S: -2.57
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2