1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 683195
• Molecular Formular: C21H28F2N2O2
• Molecular Mass: 378.4560264
• Monoisotopic Mass: 378.21188459
• SMILES: N1(C(=O)C2CCN(C(=O)C)CC2)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1c(F)cccc1F)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H28F2N2O2/c1-15(26)24-12-9-17(10-13-24)21(27)25-11-3-4-16(14-25)7-8-18-19(22)5-2-6-20(18)23/h2,5-6,16-17H,3-4,7-14H2,1H3
• InChIKey: GRBJBBVWHKWTMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}piperidin-1-yl)ethanone
• Synonyms: 1-[(1-acetyl-4-piperidinyl)carbonyl]-3-[2-(2,6-difluorophenyl)ethyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6542668
• LogD (pH = 7.4): 2.654268
• Log P: 2.654268
• Molar Refractivity: 100.6002 cm^3
• Polarizability: 38.212936 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.39
• LOG S: -3.58
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4