N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide

• ChemBase ID: 432305
• Molecular Formular: C16H20F3N3O
• Molecular Mass: 327.3447096
• Monoisotopic Mass: 327.15584694
• SMILES: C(c1ncc(CN2CC(CNC(=O)CC=C)CC2)cc1)(F)(F)F
• Canonical SMILES: C=CCC(=O)NCC1CCN(C1)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O/c1-2-3-15(23)21-9-13-6-7-22(11-13)10-12-4-5-14(20-8-12)16(17,18)19/h2,4-5,8,13H,1,3,6-7,9-11H2,(H,21,23)
• InChIKey: NQMRULLKQKNMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide
• IUPAC Traditional name: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide
• Synonyms: N-[(1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl)methyl]but-3-enamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7378764
• LogD (pH = 7.4): 1.0362194
• Log P: 1.8893987
• Molar Refractivity: 82.2613 cm^3
• Polarizability: 30.670872 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.12
• LOG S: -2.54
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6