1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one

• ChemBase ID: 863798
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)COCC2OCCC2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)COCC1CCCO1
• InChI: InChI=1S/C18H23N3O3S/c22-17(13-23-12-14-4-3-11-24-14)20-7-9-21(10-8-20)18-19-15-5-1-2-6-16(15)25-18/h1-2,5-6,14H,3-4,7-13H2
• InChIKey: NUSWVAGUFCMSCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethan-1-one
• IUPAC Traditional name: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(oxolan-2-ylmethoxy)ethanone
• Synonyms: 2-{4-[(tetrahydro-2-furanylmethoxy)acetyl]-1-piperazinyl}-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79534
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2237942
• LogD (pH = 7.4): 2.2242413
• Log P: 2.224247
• Molar Refractivity: 96.06 cm^3
• Polarizability: 38.154507 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.27
• LOG S: -2.92
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 5