(2E)-3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide

• ChemBase ID: 825516
• Molecular Formular: C19H19F3N4O
• Molecular Mass: 376.3755696
• Monoisotopic Mass: 376.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)/C=C/c3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)/C=C/c1ccccn1
• InChI: InChI=1S/C19H19F3N4O/c20-19(21,22)14-6-8-17(24-12-14)26-11-3-5-16(13-26)25-18(27)9-7-15-4-1-2-10-23-15/h1-2,4,6-10,12,16H,3,5,11,13H2,(H,25,27)/b9-7+
• InChIKey: USLWOFACNAMKRT-VQHVLOKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide
• IUPAC Traditional name: (2E)-3-(pyridin-2-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}prop-2-enamide
• Synonyms: (2E)-3-(2-pyridinyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}acrylamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.2
• LOG S: -6.64
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.972987
• LogD (pH = 7.4): 3.1952674
• Log P: 3.1987712
• Molar Refractivity: 97.0339 cm^3
• Polarizability: 35.366886 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.7374525
• H Acceptors: 4
• H Donor: 1