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

• ChemBase ID: 398917
• Molecular Formular: C20H21ClF3N3O
• Molecular Mass: 411.8484496
• Monoisotopic Mass: 411.13252465
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3c(Cl)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1ccccc1Cl
• InChI: InChI=1S/C20H21ClF3N3O/c21-17-6-2-1-4-14(17)7-10-19(28)26-16-5-3-11-27(13-16)18-9-8-15(12-25-18)20(22,23)24/h1-2,4,6,8-9,12,16H,3,5,7,10-11,13H2,(H,26,28)
• InChIKey: CLPXAGLSWCNDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• Synonyms: 3-(2-chlorophenyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.5182686
• LogD (pH = 7.4): 4.7032976
• Log P: 4.7063036
• Molar Refractivity: 103.3494 cm^3
• Polarizability: 38.33107 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.87
• LOG S: -7.0
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5