3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine

• ChemBase ID: 379424
• Molecular Formular: C19H22F2N2O
• Molecular Mass: 332.3875864
• Monoisotopic Mass: 332.17001977
• SMILES: C(=O)(c1n(ccc1)C)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1cccn1C)F
• InChI: InChI=1S/C19H22F2N2O/c1-22-11-4-8-18(22)19(24)23-12-3-5-14(13-23)9-10-15-16(20)6-2-7-17(15)21/h2,4,6-8,11,14H,3,5,9-10,12-13H2,1H3
• InChIKey: BYGFRZXMINJYNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrrole-2-carbonyl)piperidine
• IUPAC Traditional name: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylpyrrole-2-carbonyl)piperidine
• Synonyms: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0184836
• LogD (pH = 7.4): 4.0184836
• Log P: 4.0184836
• Molar Refractivity: 90.8062 cm^3
• Polarizability: 33.66547 Å^3
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 2.67
• LOG S: -3.9
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4