1-(3-benzoylpiperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one

• ChemBase ID: 550744
• Molecular Formular: C18H19NO2S
• Molecular Mass: 313.41396
• Monoisotopic Mass: 313.11364985
• SMILES: N1(C(=O)Cc2cscc2)CC(C(=O)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)Cc1ccsc1
• InChI: InChI=1S/C18H19NO2S/c20-17(11-14-8-10-22-13-14)19-9-4-7-16(12-19)18(21)15-5-2-1-3-6-15/h1-3,5-6,8,10,13,16H,4,7,9,11-12H2
• InChIKey: QELFNVLLFULDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-benzoylpiperidin-1-yl)-2-(thiophen-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(3-benzoylpiperidin-1-yl)-2-(thiophen-3-yl)ethanone
• Synonyms: phenyl[1-(3-thienylacetyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0151026
• LogD (pH = 7.4): 3.0151026
• Log P: 3.0151026
• Molar Refractivity: 88.132 cm^3
• Polarizability: 33.83321 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.394426

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.08
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4