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

• ChemBase ID: 710360
• Molecular Formular: C21H23F4N3O
• Molecular Mass: 409.4204328
• Monoisotopic Mass: 409.17772525
• SMILES: C(c1cnc(N2CC(CCC(=O)NCc3c(F)cccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C21H23F4N3O/c22-18-6-2-1-5-16(18)12-27-20(29)10-7-15-4-3-11-28(14-15)19-9-8-17(13-26-19)21(23,24)25/h1-2,5-6,8-9,13,15H,3-4,7,10-12,14H2,(H,27,29)
• InChIKey: SLFMILOSCVRBIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.739275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2115407
• LogD (pH = 7.4): 4.40097
• Log P: 4.404066
• Molar Refractivity: 103.6458 cm^3
• Polarizability: 37.98291 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.5
• LOG S: -7.05
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6