N-({1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}methyl)-3-(trifluoromethyl)benzamide

• ChemBase ID: 486687
• Molecular Formular: C23H23F3N4O2
• Molecular Mass: 444.4495296
• Monoisotopic Mass: 444.17731066
• SMILES: n1c(noc1CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)19-10-4-9-18(12-19)22(31)27-13-16-6-5-11-30(14-16)15-20-28-21(29-32-20)17-7-2-1-3-8-17/h1-4,7-10,12,16H,5-6,11,13-15H2,(H,27,31)
• InChIKey: HOMDMBXAVGQCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.586365
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6133995
• LogD (pH = 7.4): 4.1744137
• Log P: 4.4405513
• Molar Refractivity: 126.1439 cm^3
• Polarizability: 42.85182 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: 4.01
• LOG S: -5.95
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6