3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine

• ChemBase ID: 829325
• Molecular Formular: C19H20F3N3O
• Molecular Mass: 363.3768096
• Monoisotopic Mass: 363.15584694
• SMILES: C(c1ccc(C(=O)C2CN(Cc3c(nccc3)N)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)Cc1cccnc1N
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)16-7-5-13(6-8-16)17(26)14-4-2-10-25(11-14)12-15-3-1-9-24-18(15)23/h1,3,5-9,14H,2,4,10-12H2,(H2,23,24)
• InChIKey: DHSKJKFOEJSTDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine
• IUPAC Traditional name: 3-({3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)pyridin-2-amine
• Synonyms: {1-[(2-aminopyridin-3-yl)methyl]piperidin-3-yl}[4-(trifluoromethyl)phenyl]methanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.49

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.454967
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1900855
• LogD (pH = 7.4): 2.907402
• Log P: 3.3236074
• Molar Refractivity: 95.4764 cm^3
• Polarizability: 34.909813 Å^3
• Polar Surface Area: 59.22 Å^2