1-{4-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]piperidin-1-yl}ethan-1-one

• ChemBase ID: 642852
• Molecular Formular: C15H25N3OS
• Molecular Mass: 295.4435
• Monoisotopic Mass: 295.17183344
• SMILES: n1c(scc1CN(C1CCN(C(=O)C)CC1)C)C(C)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)C)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C15H25N3OS/c1-11(2)15-16-13(10-20-15)9-17(4)14-5-7-18(8-6-14)12(3)19/h10-11,14H,5-9H2,1-4H3
• InChIKey: OSRNCBNQPXAGFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[methyl({[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amino]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-(4-{[(2-isopropyl-1,3-thiazol-4-yl)methyl](methyl)amino}piperidin-1-yl)ethanone
• Synonyms: 1-acetyl-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.74460566
• LogD (pH = 7.4): 0.90437865
• Log P: 1.2751945
• Molar Refractivity: 82.6513 cm^3
• Polarizability: 32.12734 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.41
• LOG S: -1.7
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4