2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 676777
• Molecular Formular: C30H34N4O2S
• Molecular Mass: 514.68156
• Monoisotopic Mass: 514.24024735
• SMILES: c1(nc2c(s1)cccc2)c1cc(c(OCC(=O)N2CCN(c3c(cc(cc3)C)C)CC2)cc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)N1CCN(CC1)c1ccc(cc1C)C)c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C30H34N4O2S/c1-21-9-11-26(22(2)17-21)33-13-15-34(16-14-33)29(35)20-36-27-12-10-23(18-24(27)19-32(3)4)30-31-25-7-5-6-8-28(25)37-30/h5-12,17-18H,13-16,19-20H2,1-4H3
• InChIKey: VJUBHDCXWGLRNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[4-(1,3-benzothiazol-2-yl)-2-[(dimethylamino)methyl]phenoxy]-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
• Synonyms: (5-(1,3-benzothiazol-2-yl)-2-{2-[4-(2,4-dimethylphenyl)-1-piperazinyl]-2-oxoethoxy}benzyl)dimethylamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.562319
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2868865
• LogD (pH = 7.4): 5.069785
• Log P: 5.805443
• Molar Refractivity: 161.5674 cm^3
• Polarizability: 59.442173 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 5.28
• LOG S: -6.08
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 6