N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine

• ChemBase ID: 338398
• Molecular Formular: C22H34N4O3
• Molecular Mass: 402.53036
• Monoisotopic Mass: 402.26309097
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN(C1CC(NC(C1)(C)C)(C)C)C
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN(C1CC(C)(C)NC(C1)(C)C)C
• InChI: InChI=1S/C22H34N4O3/c1-21(2)12-16(13-22(3,4)25-21)26(5)14-20-23-19(24-29-20)11-15-8-9-17(27-6)18(10-15)28-7/h8-10,16,25H,11-14H2,1-7H3
• InChIKey: ZFOXCKBEMZWIBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• IUPAC Traditional name: N-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-N,2,2,6,6-pentamethylpiperidin-4-amine
• Synonyms: N-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-N,2,2,6,6-pentamethyl-4-piperidinamine

CALCULATED PROPERTIES

JChem

• Polarizability: 44.406498 Å^3
• Polar Surface Area: 72.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4524485
• LogD (pH = 7.4): -0.41364443
• Log P: 2.5750299
• Molar Refractivity: 115.0869 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1
• Log P: 2.74
• LOG S: -2.69