2-{1-benzyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 690615
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(nc(sc1)NC)C(=O)N1CC(N(Cc2ccccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C18H24N4O2S/c1-19-18-20-16(13-25-18)17(24)22-9-8-21(15(12-22)7-10-23)11-14-5-3-2-4-6-14/h2-6,13,15,23H,7-12H2,1H3,(H,19,20)
• InChIKey: JRXGVQZNRAXSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-benzyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-benzyl-4-[2-(methylamino)-1,3-thiazole-4-carbonyl]piperazin-2-yl}ethanol
• Synonyms: 2-(1-benzyl-4-{[2-(methylamino)-1,3-thiazol-4-yl]carbonyl}-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.740617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07109507
• LogD (pH = 7.4): 1.3574588
• Log P: 1.4741269
• Molar Refractivity: 100.9239 cm^3
• Polarizability: 37.84243 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.91
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 6