2-ethyl-1-methyl-4-(thian-4-yl)piperazine

• ChemBase ID: 368679
• Molecular Formular: C12H24N2S
• Molecular Mass: 228.39736
• Monoisotopic Mass: 228.16601978
• SMILES: N1(CC(N(CC1)C)CC)C1CCSCC1
• Canonical SMILES: CCC1CN(CCN1C)C1CCSCC1
• InChI: InChI=1S/C12H24N2S/c1-3-11-10-14(7-6-13(11)2)12-4-8-15-9-5-12/h11-12H,3-10H2,1-2H3
• InChIKey: UTUAMLTVUSYSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-1-methyl-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 2-ethyl-1-methyl-4-(thian-4-yl)piperazine
• Synonyms: 2-ethyl-1-methyl-4-(tetrahydro-2H-thiopyran-4-yl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5899236
• LogD (pH = 7.4): -0.402286
• Log P: 1.8290467
• Molar Refractivity: 69.4341 cm^3
• Polarizability: 27.507479 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.71
• LOG S: -0.46
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2