N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine

• ChemBase ID: 317565
• Molecular Formular: C21H29F3N4O
• Molecular Mass: 410.4763696
• Monoisotopic Mass: 410.22934623
• SMILES: n1c(onc1Cc1cc(C(F)(F)F)ccc1)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: CN(C1CC(C)(C)NC(C1)(C)C)Cc1onc(n1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O/c1-19(2)11-16(12-20(3,4)27-19)28(5)13-18-25-17(26-29-18)10-14-7-6-8-15(9-14)21(22,23)24/h6-9,16,27H,10-13H2,1-5H3
• InChIKey: LOQRUELIVAWFRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• IUPAC Traditional name: N,2,2,6,6-pentamethyl-N-[(3-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
• Synonyms: N,2,2,6,6-pentamethyl-N-({3-[3-(trifluoromethyl)benzyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -0.18197042
• LogD (pH = 7.4): 0.8568468
• Log P: 3.845522
• Molar Refractivity: 108.1342 cm^3
• Polarizability: 40.377907 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.74
• LOG S: -4.33
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5