methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate

• ChemBase ID: 853138
• Molecular Formular: C16H19F3N2O4
• Molecular Mass: 360.3282696
• Monoisotopic Mass: 360.12969176
• SMILES: C(c1cc(OC2CCN(C(=O)CNC(=O)OC)CC2)ccc1)(F)(F)F
• Canonical SMILES: COC(=O)NCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N2O4/c1-24-15(23)20-10-14(22)21-7-5-12(6-8-21)25-13-4-2-3-11(9-13)16(17,18)19/h2-4,9,12H,5-8,10H2,1H3,(H,20,23)
• InChIKey: UWBDIZCSYYSBEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate
• IUPAC Traditional name: methyl N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)carbamate
• Synonyms: methyl (2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)carbamate (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241954
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4611313
• LogD (pH = 7.4): 1.4611309
• Log P: 1.4611313
• Molar Refractivity: 82.6443 cm^3
• Polarizability: 31.253052 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.79
• LOG S: -4.21
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6