N-methyl-3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 558329
• Molecular Formular: C19H23F3N4O2
• Molecular Mass: 396.4067296
• Monoisotopic Mass: 396.17731066
• SMILES: c1(nc(no1)CN1CC(CCc2cc(C(F)(F)F)ccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)CN1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O2/c1-23-17(27)18-24-16(25-28-18)12-26-9-3-5-14(11-26)8-7-13-4-2-6-15(10-13)19(20,21)22/h2,4,6,10,14H,3,5,7-9,11-12H2,1H3,(H,23,27)
• InChIKey: FTUWZDKNGDOWDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: N-methyl-3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
• Synonyms: N-methyl-3-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)methyl]-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.611405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8789897
• LogD (pH = 7.4): 3.6293406
• Log P: 3.6558108
• Molar Refractivity: 100.0641 cm^3
• Polarizability: 36.331577 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.5
• LOG S: -5.08
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 7