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

• ChemBase ID: 430330
• Molecular Formular: C19H22N4OS
• Molecular Mass: 354.46918
• Monoisotopic Mass: 354.15143234
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H22N4OS/c1-2-6-17-20-16(12-25-17)19(24)23-10-5-7-13(11-23)18-21-14-8-3-4-9-15(14)22-18/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,21,22)
• InChIKey: NCXFNJLIVKNFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(2-propyl-1,3-thiazole-4-carbonyl)piperidin-3-yl]-1H-1,3-benzodiazole
• Synonyms: 2-{1-[(2-propyl-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): 3.2204027
• LogD (pH = 7.4): 3.4157362
• Log P: 3.4189832
• Molar Refractivity: 98.4282 cm^3
• Polarizability: 38.776814 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.22
• LOG S: -3.68
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4