3-{[(1-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase ID: 584088
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: n1c(onc1COc1ccccc1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(cc1)OCc1noc(n1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H24N4O3/c1-2-7-18(8-3-1)27-16-20-23-21(28-24-20)14-25-11-5-9-19(13-25)26-15-17-6-4-10-22-12-17/h1-4,6-8,10,12,19H,5,9,11,13-16H2
• InChIKey: RKZBFIWTYNDATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6616864
• LogD (pH = 7.4): 2.655772
• Log P: 2.7009344
• Molar Refractivity: 105.8407 cm^3
• Polarizability: 40.622738 Å^3
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.06
• LOG S: -2.42
• Polar Surface Area: 73.51 Å^2
• Rotatable Bonds: 8