2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 417355
• Molecular Formular: C19H28F3N5O
• Molecular Mass: 399.4537296
• Monoisotopic Mass: 399.2245952
• SMILES: C(c1cnc(N2CC(NC(=O)CN3CCN(CC3)CC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C19H28F3N5O/c1-2-25-8-10-26(11-9-25)14-18(28)24-16-4-3-7-27(13-16)17-6-5-15(12-23-17)19(20,21)22/h5-6,12,16H,2-4,7-11,13-14H2,1H3,(H,24,28)
• InChIKey: HFHHADHRYLKMMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: 2-(4-ethyl-1-piperazinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880579
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6262075
• LogD (pH = 7.4): 1.306481
• Log P: 1.9187766
• Molar Refractivity: 103.4494 cm^3
• Polarizability: 38.376293 Å^3
• Polar Surface Area: 51.71 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: 2.23
• LOG S: -3.15
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 4