2-ethyl-1-methyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazine

• ChemBase ID: 508315
• Molecular Formular: C15H22N4S
• Molecular Mass: 290.42698
• Monoisotopic Mass: 290.15651772
• SMILES: n1(c2nccs2)c(CN2CC(N(CC2)C)CC)ccc1
• Canonical SMILES: CCC1CN(CCN1C)Cc1cccn1c1nccs1
• InChI: InChI=1S/C15H22N4S/c1-3-13-11-18(9-8-17(13)2)12-14-5-4-7-19(14)15-16-6-10-20-15/h4-7,10,13H,3,8-9,11-12H2,1-2H3
• InChIKey: WPCXCMLLCBQBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazine
• IUPAC Traditional name: 2-ethyl-1-methyl-4-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperazine
• Synonyms: 2-ethyl-1-methyl-4-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.094122276
• LogD (pH = 7.4): 1.6151886
• Log P: 2.9254222
• Molar Refractivity: 93.9052 cm^3
• Polarizability: 32.467415 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -0.85
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3