N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 832305
• Molecular Formular: C26H32N4O2S
• Molecular Mass: 464.62288
• Monoisotopic Mass: 464.22459728
• SMILES: c1(C(=O)NCCCOc2cc(CN3CCN(c4c(c(ccc4)C)C)CC3)ccc2)scnc1
• Canonical SMILES: O=C(c1scnc1)NCCCOc1cccc(c1)CN1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C26H32N4O2S/c1-20-6-3-9-24(21(20)2)30-13-11-29(12-14-30)18-22-7-4-8-23(16-22)32-15-5-10-28-26(31)25-17-27-19-33-25/h3-4,6-9,16-17,19H,5,10-15,18H2,1-2H3,(H,28,31)
• InChIKey: FJPFDXYVTKBFRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3-{[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(3-{[4-(2,3-dimethylphenyl)-1-piperazinyl]methyl}phenoxy)propyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629798
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0355706
• LogD (pH = 7.4): 3.7501729
• Log P: 4.249283
• Molar Refractivity: 135.6169 cm^3
• Polarizability: 51.014168 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.45
• LOG S: -6.21
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9