1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one

• ChemBase ID: 765017
• Molecular Formular: C18H19N3OS2
• Molecular Mass: 357.49296
• Monoisotopic Mass: 357.09695424
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)CCc2cscc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)CCc1cscc1
• InChI: InChI=1S/C18H19N3OS2/c22-17(6-5-14-7-12-23-13-14)20-8-10-21(11-9-20)18-19-15-3-1-2-4-16(15)24-18/h1-4,7,12-13H,5-6,8-11H2
• InChIKey: STJNQKNEAJFTSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-3-(thiophen-3-yl)propan-1-one
• Synonyms: 2-{4-[3-(3-thienyl)propanoyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.038677
• LogD (pH = 7.4): 4.0391245
• Log P: 4.03913
• Molar Refractivity: 97.7806 cm^3
• Polarizability: 38.360836 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -4.5
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4