ethyl 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate

• ChemBase ID: 658179
• Molecular Formular: C25H31F3N2O2
• Molecular Mass: 448.5210496
• Monoisotopic Mass: 448.2337629
• SMILES: C(c1c(CC2(C(=O)OCC)CCN(C(Cc3ncccc3C)C)CC2)cccc1)(F)(F)F
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(Cc1ncccc1C)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H31F3N2O2/c1-4-32-23(31)24(17-20-9-5-6-10-21(20)25(26,27)28)11-14-30(15-12-24)19(3)16-22-18(2)8-7-13-29-22/h5-10,13,19H,4,11-12,14-17H2,1-3H3
• InChIKey: HXNNJYIRDXLYIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 1-[1-(3-methylpyridin-2-yl)propan-2-yl]-4-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carboxylate
• Synonyms: ethyl 1-[1-methyl-2-(3-methyl-2-pyridinyl)ethyl]-4-[2-(trifluoromethyl)benzyl]-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.64137
• LogD (pH = 7.4): 4.4076514
• Log P: 5.5334992
• Molar Refractivity: 119.1513 cm^3
• Polarizability: 45.331783 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.93
• LOG S: -4.41
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 6