3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine

• ChemBase ID: 460221
• Molecular Formular: C21H19F3N4O2
• Molecular Mass: 416.3963696
• Monoisotopic Mass: 416.14601053
• SMILES: n1c(noc1CN1CC(C(=O)c2cnccc2)CCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1cccnc1)C1CCCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O2/c22-21(23,24)17-7-5-14(6-8-17)20-26-18(30-27-20)13-28-10-2-4-16(12-28)19(29)15-3-1-9-25-11-15/h1,3,5-9,11,16H,2,4,10,12-13H2
• InChIKey: VMOFXHWCHCBPHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• IUPAC Traditional name: 3-[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidine-3-carbonyl]pyridine
• Synonyms: 3-pyridinyl[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-piperidinyl]methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.946621
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5635533
• LogD (pH = 7.4): 3.6590433
• Log P: 3.7272964
• Molar Refractivity: 115.8167 cm^3
• Polarizability: 39.208008 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.37
• LOG S: -3.76
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 5