(2E)-N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 820775
• Molecular Formular: C27H30ClN3O2S
• Molecular Mass: 496.064
• Monoisotopic Mass: 495.1747259
• SMILES: N1(c2cc(Cl)ccc2)CCN(Cc2cc(OC(CNC(=O)/C=C/c3sccc3)C)ccc2)CC1
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)/C=C/c1cccs1
• InChI: InChI=1S/C27H30ClN3O2S/c1-21(19-29-27(32)11-10-26-9-4-16-34-26)33-25-8-2-5-22(17-25)20-30-12-14-31(15-13-30)24-7-3-6-23(28)18-24/h2-11,16-18,21H,12-15,19-20H2,1H3,(H,29,32)/b11-10+
• InChIKey: TVGPOMKLHNXAHR-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.459375
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6937766
• LogD (pH = 7.4): 5.378426
• Log P: 5.810007
• Molar Refractivity: 141.5358 cm^3
• Polarizability: 53.93879 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.76
• LOG S: -7.02
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 9