1-[2-(1-methylpiperidin-2-yl)ethyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 774299
• Molecular Formular: C14H19F3N2O
• Molecular Mass: 288.3086696
• Monoisotopic Mass: 288.1449479
• SMILES: c1(c(=O)n(ccc1)CCC1N(C)CCCC1)C(F)(F)F
• Canonical SMILES: CN1CCCCC1CCn1cccc(c1=O)C(F)(F)F
• InChI: InChI=1S/C14H19F3N2O/c1-18-8-3-2-5-11(18)7-10-19-9-4-6-12(13(19)20)14(15,16)17/h4,6,9,11H,2-3,5,7-8,10H2,1H3
• InChIKey: BCVVSVMFBCZTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2955712
• LogD (pH = 7.4): 0.20006588
• Log P: 1.989253
• Molar Refractivity: 72.9283 cm^3
• Polarizability: 26.56959 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: 2.37
• LOG S: -3.33
• Polar Surface Area: 25.24 Å^2
• Rotatable Bonds: 4