1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(methylsulfanyl)butyl]piperazine

• ChemBase ID: 657181
• Molecular Formular: C14H25N3S2
• Molecular Mass: 299.4984
• Monoisotopic Mass: 299.14898982
• SMILES: n1c(csc1C)CN1CCN(CCC(SC)C)CC1
• Canonical SMILES: CSC(CCN1CCN(CC1)Cc1csc(n1)C)C
• InChI: InChI=1S/C14H25N3S2/c1-12(18-3)4-5-16-6-8-17(9-7-16)10-14-11-19-13(2)15-14/h11-12H,4-10H2,1-3H3
• InChIKey: TWKNAEDZZKZSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(methylsulfanyl)butyl]piperazine
• IUPAC Traditional name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(methylsulfanyl)butyl]piperazine
• Synonyms: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-[3-(methylthio)butyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8960958
• LogD (pH = 7.4): 0.86214507
• Log P: 1.9461249
• Molar Refractivity: 86.083 cm^3
• Polarizability: 33.658497 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -1.47
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6