1-[6-(5-chlorothiophen-2-yl)pyridin-2-yl]piperazine

• ChemBase ID: 493928
• Molecular Formular: C13H14ClN3S
• Molecular Mass: 279.78836
• Monoisotopic Mass: 279.05969614
• SMILES: n1c(N2CCNCC2)cccc1c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1cccc(n1)N1CCNCC1
• InChI: InChI=1S/C13H14ClN3S/c14-12-5-4-11(18-12)10-2-1-3-13(16-10)17-8-6-15-7-9-17/h1-5,15H,6-9H2
• InChIKey: JBNXYSKWUMFQOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(5-chlorothiophen-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[6-(5-chlorothiophen-2-yl)pyridin-2-yl]piperazine
• Synonyms: 1-[6-(5-chloro-2-thienyl)-2-pyridinyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.53956115
• LogD (pH = 7.4): 2.106584
• Log P: 3.502411
• Molar Refractivity: 75.0174 cm^3
• Polarizability: 30.26482 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.86
• LOG S: -2.68
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 2