2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase ID: 356476
• Molecular Formular: C14H19F3N4O
• Molecular Mass: 316.3220696
• Monoisotopic Mass: 316.15109591
• SMILES: C(c1cnc(N2CC(NC(=O)CNC)CCC2)cc1)(F)(F)F
• Canonical SMILES: CNCC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C14H19F3N4O/c1-18-8-13(22)20-11-3-2-6-21(9-11)12-5-4-10(7-19-12)14(15,16)17/h4-5,7,11,18H,2-3,6,8-9H2,1H3,(H,20,22)
• InChIKey: ZKXNXDSZBLVCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC Traditional name: 2-(methylamino)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• Synonyms: N~2~-methyl-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56517
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8271465
• LogD (pH = 7.4): -0.08542888
• Log P: 1.3318012
• Molar Refractivity: 77.356 cm^3
• Polarizability: 28.462109 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.13
• LOG S: -3.33
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4