N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 539827
• Molecular Formular: C18H24F3N3O2
• Molecular Mass: 371.3972696
• Monoisotopic Mass: 371.18206168
• SMILES: C(c1cc(C(=O)NCC2CN(CC(=O)NCC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CCNC(=O)CN1CCCC(C1)CNC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O2/c1-2-22-16(25)12-24-8-4-5-13(11-24)10-23-17(26)14-6-3-7-15(9-14)18(19,20)21/h3,6-7,9,13H,2,4-5,8,10-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: BWHXTOYPVWUPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-({1-[(ethylcarbamoyl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide
• Synonyms: N-({1-[2-(ethylamino)-2-oxoethyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519857
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3112831
• LogD (pH = 7.4): 1.3366586
• Log P: 1.705899
• Molar Refractivity: 93.7292 cm^3
• Polarizability: 34.687824 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.66
• LOG S: -4.18
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7