3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase ID: 316979
• Molecular Formular: C18H17F2NO2S
• Molecular Mass: 349.3948864
• Monoisotopic Mass: 349.09480623
• SMILES: C(=O)(c1c(ccs1)C)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1sccc1C)F
• InChI: InChI=1S/C18H17F2NO2S/c1-11-6-8-24-17(11)18(23)21-7-2-3-12(10-21)16(22)14-9-13(19)4-5-15(14)20/h4-6,8-9,12H,2-3,7,10H2,1H3
• InChIKey: NAFPTVAGDVXQFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 3-(2,5-difluorobenzoyl)-1-(3-methylthiophene-2-carbonyl)piperidine
• Synonyms: (2,5-difluorophenyl){1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.324858
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.966202
• LogD (pH = 7.4): 3.966202
• Log P: 3.966202
• Molar Refractivity: 89.3387 cm^3
• Polarizability: 33.001125 Å^3
• Polar Surface Area: 37.38 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: 3.17
• LOG S: -4.8
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3