1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 399465
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: c1(nc2c(s1)cccc2)OC(CN1CCN(C(=O)C)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2c(s1)cccc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-3-4-7-16(14-21-10-12-22(13-11-21)15(2)23)24-19-20-17-8-5-6-9-18(17)25-19/h3,5-6,8-9,16H,1,4,7,10-14H2,2H3
• InChIKey: YNYYQYFOXXZVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethanone
• Synonyms: 2-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8892963
• LogD (pH = 7.4): 3.1487591
• Log P: 3.2569556
• Molar Refractivity: 99.5945 cm^3
• Polarizability: 40.176422 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.19
• LOG S: -5.4
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7