2-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)-1,3-benzoxazole

• ChemBase ID: 438312
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(nc2c(o1)cccc2)C1CN(Cc2nc(no2)CCc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C23H24N4O2/c1-2-7-17(8-3-1)12-13-21-25-22(29-26-21)16-27-14-6-9-18(15-27)23-24-19-10-4-5-11-20(19)28-23/h1-5,7-8,10-11,18H,6,9,12-16H2
• InChIKey: ZZFXFMODUQFGHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8292527
• LogD (pH = 7.4): 4.4050612
• Log P: 4.6848993
• Molar Refractivity: 111.2391 cm^3
• Polarizability: 43.417126 Å^3
• Polar Surface Area: 68.19 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: 3.34
• LOG S: -4.58
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 6