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

• ChemBase ID: 712642
• Molecular Formular: C24H27ClN4O2S
• Molecular Mass: 471.01478
• Monoisotopic Mass: 470.1543248
• SMILES: c1(C(=O)NCC(Oc2cc(CN3CCN(c4cc(Cl)ccc4)CC3)ccc2)C)scnc1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1cncs1
• InChI: InChI=1S/C24H27ClN4O2S/c1-18(14-27-24(30)23-15-26-17-32-23)31-22-7-2-4-19(12-22)16-28-8-10-29(11-9-28)21-6-3-5-20(25)13-21/h2-7,12-13,15,17-18H,8-11,14,16H2,1H3,(H,27,30)
• InChIKey: NLLAEDOLVIAEBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.594765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.066866
• LogD (pH = 7.4): 3.7515173
• Log P: 4.1831
• Molar Refractivity: 129.8927 cm^3
• Polarizability: 49.364582 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.31
• LOG S: -5.52
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8