2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase ID: 755185
• Molecular Formular: C18H18N4O2S
• Molecular Mass: 354.42612
• Monoisotopic Mass: 354.11504684
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc(ncc2)OC)CC1
• Canonical SMILES: COc1nccc(c1)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N4O2S/c1-24-16-12-13(6-7-19-16)17(23)21-8-10-22(11-9-21)18-20-14-4-2-3-5-15(14)25-18/h2-7,12H,8-11H2,1H3
• InChIKey: BLIOINGWNATIPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[4-(2-methoxypyridine-4-carbonyl)piperazin-1-yl]-1,3-benzothiazole
• Synonyms: 2-[4-(2-methoxyisonicotinoyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.05259
• LogD (pH = 7.4): 3.0530617
• Log P: 3.053068
• Molar Refractivity: 96.6422 cm^3
• Polarizability: 37.44167 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.95
• LOG S: -3.45
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3