2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-amine

• ChemBase ID: 611719
• Molecular Formular: C13H22N2S
• Molecular Mass: 238.39218
• Monoisotopic Mass: 238.15036971
• SMILES: N1(C(CCc2sccc2)CCCC1)CCN
• Canonical SMILES: NCCN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C13H22N2S/c14-8-10-15-9-2-1-4-12(15)6-7-13-5-3-11-16-13/h3,5,11-12H,1-2,4,6-10,14H2
• InChIKey: CKIFXCRWLDUVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethan-1-amine
• IUPAC Traditional name: 2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}ethanamine
• Synonyms: (2-{2-[2-(2-thienyl)ethyl]piperidin-1-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9230335
• LogD (pH = 7.4): 0.35187736
• Log P: 2.6739032
• Molar Refractivity: 70.7626 cm^3
• Polarizability: 27.80134 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.83
• LOG S: -2.35
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5