2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 358242
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22N4OS/c1-3-14-17(25-12(2)20-14)19(24)23-10-6-7-13(11-23)18-21-15-8-4-5-9-16(15)22-18/h4-5,8-9,13H,3,6-7,10-11H2,1-2H3,(H,21,22)
• InChIKey: NQWMRUDXZSDPRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(4-ethyl-2-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.727526
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6537187
• LogD (pH = 7.4): 2.8491259
• Log P: 2.8523738
• Molar Refractivity: 98.5748 cm^3
• Polarizability: 38.69725 Å^3
• Polar Surface Area: 61.88 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: 2.15
• LOG S: -3.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3