6-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide

• ChemBase ID: 701938
• Molecular Formular: C18H19F3N4O
• Molecular Mass: 364.3648696
• Monoisotopic Mass: 364.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)c3cnc(cc3)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: Cc1ccc(cn1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c1-12-4-5-13(9-22-12)17(26)24-15-3-2-8-25(11-15)16-7-6-14(10-23-16)18(19,20)21/h4-7,9-10,15H,2-3,8,11H2,1H3,(H,24,26)
• InChIKey: DAFHUHGOZREBCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-3-carboxamide
• Synonyms: 6-methyl-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.234542
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3738146
• LogD (pH = 7.4): 2.5878334
• Log P: 2.5912228
• Molar Refractivity: 92.3268 cm^3
• Polarizability: 33.456768 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.54
• LOG S: -6.44
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3