2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide

• ChemBase ID: 345356
• Molecular Formular: C19H19ClF3N3O
• Molecular Mass: 397.8218696
• Monoisotopic Mass: 397.11687458
• SMILES: c1(C(=O)NC2CN(Cc3ncccc3)CCC2)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H19ClF3N3O/c20-17-7-6-13(19(21,22)23)10-16(17)18(27)25-15-5-3-9-26(12-15)11-14-4-1-2-8-24-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,25,27)
• InChIKey: YFMOTWOAWJMRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• IUPAC Traditional name: 2-chloro-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-5-(trifluoromethyl)benzamide
• Synonyms: 2-chloro-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-5-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.343044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5562937
• LogD (pH = 7.4): 3.549697
• Log P: 3.601937
• Molar Refractivity: 97.9754 cm^3
• Polarizability: 36.68056 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.27
• LOG S: -4.96
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4