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

• ChemBase ID: 580362
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1c(noc1CN1CCC(CC1)c1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-4-2-17(3-5-18)20-22-19(26-23-20)14-24-12-8-16(9-13-24)15-6-10-21-11-7-15/h2-7,10-11,16H,8-9,12-14H2,1H3
• InChIKey: RIHGPSPTQPCEDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.94792455
• LogD (pH = 7.4): 2.7116785
• Log P: 3.0778823
• Molar Refractivity: 111.0468 cm^3
• Polarizability: 38.69096 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.57
• LOG S: -2.8
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4