4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol

• ChemBase ID: 573919
• Molecular Formular: C18H18ClN5O2
• Molecular Mass: 371.82082
• Monoisotopic Mass: 371.11490252
• SMILES: c1(nc(on1)CN1CCC(CC1)(c1ccc(cc1)Cl)O)c1nccnc1
• Canonical SMILES: Clc1ccc(cc1)C1(O)CCN(CC1)Cc1onc(n1)c1cnccn1
• InChI: InChI=1S/C18H18ClN5O2/c19-14-3-1-13(2-4-14)18(25)5-9-24(10-6-18)12-16-22-17(23-26-16)15-11-20-7-8-21-15/h1-4,7-8,11,25H,5-6,9-10,12H2
• InChIKey: RICIHMQSGBEINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• IUPAC Traditional name: 4-(4-chlorophenyl)-1-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-ol
• Synonyms: 4-(4-chlorophenyl)-1-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964818
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.08725884
• LogD (pH = 7.4): 1.456232
• Log P: 1.6034579
• Molar Refractivity: 108.3004 cm^3
• Polarizability: 37.887497 Å^3
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.94
• LOG S: -3.53
• Polar Surface Area: 88.17 Å^2
• Rotatable Bonds: 4