2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-4-(propan-2-yl)-1,3-thiazole

• ChemBase ID: 314787
• Molecular Formular: C15H26N4S
• Molecular Mass: 294.45874
• Monoisotopic Mass: 294.18781785
• SMILES: n1c(csc1CN1CC2N(CC1)CCN(C2)C)C(C)C
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)Cc1scc(n1)C(C)C
• InChI: InChI=1S/C15H26N4S/c1-12(2)14-11-20-15(16-14)10-18-5-7-19-6-4-17(3)8-13(19)9-18/h11-13H,4-10H2,1-3H3
• InChIKey: LLYOKIDUYCIFMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-4-(propan-2-yl)-1,3-thiazole
• IUPAC Traditional name: 4-isopropyl-2-({8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1,3-thiazole
• Synonyms: 2-[(4-isopropyl-1,3-thiazol-2-yl)methyl]-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6434243
• LogD (pH = 7.4): 0.22113574
• Log P: 1.7755003
• Molar Refractivity: 84.6994 cm^3
• Polarizability: 33.237167 Å^3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -2.3
• Polar Surface Area: 22.61 Å^2
• Rotatable Bonds: 3