1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine

• ChemBase ID: 315198
• Molecular Formular: C19H21F2NOS
• Molecular Mass: 349.4379464
• Monoisotopic Mass: 349.13119174
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1C(=O)N1CCCCC1CCc1cccs1)F)C
• InChI: InChI=1S/C19H21F2NOS/c1-13-7-10-16(20)17(18(13)21)19(23)22-11-3-2-5-14(22)8-9-15-6-4-12-24-15/h4,6-7,10,12,14H,2-3,5,8-9,11H2,1H3
• InChIKey: PEHCQQSDAKQKTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• IUPAC Traditional name: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(thiophen-2-yl)ethyl]piperidine
• Synonyms: 1-(2,6-difluoro-3-methylbenzoyl)-2-[2-(2-thienyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.350781
• LogD (pH = 7.4): 5.350781
• Log P: 5.350781
• Molar Refractivity: 93.2285 cm^3
• Polarizability: 34.706635 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.38
• LOG S: -4.63
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4