2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide

• ChemBase ID: 580388
• Molecular Formular: C17H16ClF3N4O
• Molecular Mass: 384.7833496
• Monoisotopic Mass: 384.09647349
• SMILES: C(c1cnc(N2CC(NC(=O)c3cc(ncc3)Cl)CCC2)cc1)(F)(F)F
• Canonical SMILES: Clc1nccc(c1)C(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H16ClF3N4O/c18-14-8-11(5-6-22-14)16(26)24-13-2-1-7-25(10-13)15-4-3-12(9-23-15)17(19,20)21/h3-6,8-9,13H,1-2,7,10H2,(H,24,26)
• InChIKey: JLVVODPAHHJLEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-chloro-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyridine-4-carboxamide
• Synonyms: 2-chloro-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0960395
• LogD (pH = 7.4): 3.2810686
• Log P: 3.2840745
• Molar Refractivity: 93.6014 cm^3
• Polarizability: 33.73525 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: 3.83
• LOG S: -6.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3