1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 574933
• Molecular Formular: C13H17F3N2O
• Molecular Mass: 274.2820896
• Monoisotopic Mass: 274.12929783
• SMILES: c1(c(=O)n(CC2N(CCC2)CC)ccc1)C(F)(F)F
• Canonical SMILES: CCN1CCCC1Cn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C13H17F3N2O/c1-2-17-7-3-5-10(17)9-18-8-4-6-11(12(18)19)13(14,15)16/h4,6,8,10H,2-3,5,7,9H2,1H3
• InChIKey: VTUBGWRRQSWJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-[(1-ethylpyrrolidin-2-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2267716
• LogD (pH = 7.4): 0.45864752
• Log P: 1.8415326
• Molar Refractivity: 68.2105 cm^3
• Polarizability: 24.755438 Å^3
• Polar Surface Area: 23.55 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: 2.02
• LOG S: -2.93
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4