1-(4-{[5-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 478833
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: c1(nc2c(s1)cccc2)c1cc(CN2CCN(C(=O)C)CC2)c(cc1)O
• Canonical SMILES: CC(=O)N1CCN(CC1)Cc1cc(ccc1O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H21N3O2S/c1-14(24)23-10-8-22(9-11-23)13-16-12-15(6-7-18(16)25)20-21-17-4-2-3-5-19(17)26-20/h2-7,12,25H,8-11,13H2,1H3
• InChIKey: CRPGCEVHLVRCOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[5-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[5-(1,3-benzothiazol-2-yl)-2-hydroxyphenyl]methyl}piperazin-1-yl)ethanone
• Synonyms: 2-[(4-acetyl-1-piperazinyl)methyl]-4-(1,3-benzothiazol-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.092432
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.243928
• LogD (pH = 7.4): 2.5329823
• Log P: 2.4549158
• Molar Refractivity: 113.0752 cm^3
• Polarizability: 41.39956 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -2.88
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3