1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 784094
• Molecular Formular: C17H20N2O2S
• Molecular Mass: 316.4179
• Monoisotopic Mass: 316.12454889
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)Cc1sccc1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)Cc1cccs1
• InChI: InChI=1S/C17H20N2O2S/c20-17(10-16-6-3-9-22-16)19-8-2-5-15(12-19)21-13-14-4-1-7-18-11-14/h1,3-4,6-7,9,11,15H,2,5,8,10,12-13H2
• InChIKey: CDIVVBCKWLKJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]-2-(thiophen-2-yl)ethanone
• Synonyms: 3-({[1-(2-thienylacetyl)-3-piperidinyl]oxy}methyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0295265
• LogD (pH = 7.4): 2.0888493
• Log P: 2.0896747
• Molar Refractivity: 86.5815 cm^3
• Polarizability: 33.579735 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.79
• LOG S: -1.74
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5