2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]pyridine

• ChemBase ID: 688291
• Molecular Formular: C15H18N2S
• Molecular Mass: 258.38182
• Monoisotopic Mass: 258.11906959
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1cscc1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1ccsc1
• InChI: InChI=1S/C15H18N2S/c1-3-8-16-14(5-1)15-6-2-4-9-17(15)11-13-7-10-18-12-13/h1,3,5,7-8,10,12,15H,2,4,6,9,11H2
• InChIKey: NLXAEOONDFVCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]pyridine
• IUPAC Traditional name: 2-[1-(thiophen-3-ylmethyl)piperidin-2-yl]pyridine
• Synonyms: 2-[1-(3-thienylmethyl)piperidin-2-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2824142
• LogD (pH = 7.4): 2.9479518
• Log P: 3.3456795
• Molar Refractivity: 75.5273 cm^3
• Polarizability: 29.520422 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.37
• LOG S: -0.8
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3