2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase ID: 422081
• Molecular Formular: C15H28N4OS
• Molecular Mass: 312.47402
• Monoisotopic Mass: 312.19838254
• SMILES: c1(ncc(s1)CN1CC(N(CC1)C(C)C)CCO)N(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C15H28N4OS/c1-12(2)19-7-6-18(10-13(19)5-8-20)11-14-9-16-15(21-14)17(3)4/h9,12-13,20H,5-8,10-11H2,1-4H3
• InChIKey: UYTDXMWFZYPYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• Synonyms: 2-(4-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-1-isopropyl-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1388671
• LogD (pH = 7.4): 0.63494265
• Log P: 1.548296
• Molar Refractivity: 89.5405 cm^3
• Polarizability: 34.279064 Å^3
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -0.98
• Polar Surface Area: 42.84 Å^2
• Rotatable Bonds: 4