4-[(5-butylthiophen-2-yl)methyl]-1,2-dimethylpiperazine

• ChemBase ID: 786455
• Molecular Formular: C15H26N2S
• Molecular Mass: 266.44534
• Monoisotopic Mass: 266.18166984
• SMILES: s1c(ccc1CCCC)CN1CC(N(CC1)C)C
• Canonical SMILES: CCCCc1ccc(s1)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C15H26N2S/c1-4-5-6-14-7-8-15(18-14)12-17-10-9-16(3)13(2)11-17/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: PNUSLUNKRALEHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-butylthiophen-2-yl)methyl]-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-[(5-butylthiophen-2-yl)methyl]-1,2-dimethylpiperazine
• Synonyms: 4-[(5-butyl-2-thienyl)methyl]-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1024647
• LogD (pH = 7.4): 2.830256
• Log P: 4.0707855
• Molar Refractivity: 80.7418 cm^3
• Polarizability: 31.489857 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.15
• LOG S: -2.83
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5