3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one

• ChemBase ID: 634013
• Molecular Formular: C20H25N3OS
• Molecular Mass: 355.497
• Monoisotopic Mass: 355.17183344
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(CC1)C/C=C/c1ccccc1
• Canonical SMILES: O=C(N1CCN(CC1)C/C=C/c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C20H25N3OS/c1-17-19(25-16-21-17)9-10-20(24)23-14-12-22(13-15-23)11-5-8-18-6-3-2-4-7-18/h2-8,16H,9-15H2,1H3/b8-5+
• InChIKey: HKDGXHITCMHMMN-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(4-methyl-1,3-thiazol-5-yl)-1-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}propan-1-one
• Synonyms: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6931839
• LogD (pH = 7.4): 2.7398117
• Log P: 2.800083
• Molar Refractivity: 104.3015 cm^3
• Polarizability: 39.706715 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -4.14
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6