2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase ID: 724667
• Molecular Formular: C21H25N3O3S
• Molecular Mass: 399.5065
• Monoisotopic Mass: 399.16166268
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2c(c(c(cc2)OC)OC)OC)CC1
• Canonical SMILES: COc1c(OC)ccc(c1OC)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C21H25N3O3S/c1-25-17-9-8-15(19(26-2)20(17)27-3)14-23-10-12-24(13-11-23)21-22-16-6-4-5-7-18(16)28-21/h4-9H,10-14H2,1-3H3
• InChIKey: NDEDUKDBMWRHQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-1,3-benzothiazole
• IUPAC Traditional name: 2-{4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl}-1,3-benzothiazole
• Synonyms: 2-[4-(2,3,4-trimethoxybenzyl)-1-piperazinyl]-1,3-benzothiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8507502
• LogD (pH = 7.4): 3.9371436
• Log P: 4.0043445
• Molar Refractivity: 111.0829 cm^3
• Polarizability: 43.899742 Å^3
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.15
• LOG S: -3.55
• Polar Surface Area: 47.06 Å^2
• Rotatable Bonds: 3