2-(1-ethylpiperidin-4-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

• ChemBase ID: 508661
• Molecular Formular: C18H25F3N2O
• Molecular Mass: 342.3991096
• Monoisotopic Mass: 342.19189809
• SMILES: C(c1c(CCNC(=O)CC2CCN(CC2)CC)cccc1)(F)(F)F
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O/c1-2-23-11-8-14(9-12-23)13-17(24)22-10-7-15-5-3-4-6-16(15)18(19,20)21/h3-6,14H,2,7-13H2,1H3,(H,22,24)
• InChIKey: RXIQVOADFUBLSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-ethylpiperidin-4-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• IUPAC Traditional name: 2-(1-ethylpiperidin-4-yl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide
• Synonyms: 2-(1-ethyl-4-piperidinyl)-N-{2-[2-(trifluoromethyl)phenyl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.415749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10800165
• LogD (pH = 7.4): 1.4622536
• Log P: 3.1164057
• Molar Refractivity: 89.7539 cm^3
• Polarizability: 33.584816 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• H Acceptors: 2
• H Donor: 1
• Log P: 3.09
• LOG S: -4.34