1-(3-methylpyridin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine

• ChemBase ID: 711461
• Molecular Formular: C14H18N4S
• Molecular Mass: 274.38452
• Monoisotopic Mass: 274.1252176
• SMILES: N1(c2c(cncc2)C)CCN(Cc2nccs2)CC1
• Canonical SMILES: Cc1cnccc1N1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C14H18N4S/c1-12-10-15-3-2-13(12)18-7-5-17(6-8-18)11-14-16-4-9-19-14/h2-4,9-10H,5-8,11H2,1H3
• InChIKey: SDTUXEYAKHCJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine
• Synonyms: 1-(3-methylpyridin-4-yl)-4-(1,3-thiazol-2-ylmethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.0091104405
• LogD (pH = 7.4): 0.73697907
• Log P: 1.6805905
• Molar Refractivity: 78.569 cm^3
• Polarizability: 29.703302 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.51
• LOG S: -2.34
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3