2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 718928
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1c(onc1c1ccccc1)C1CN(Cc2nc(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCC(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-2-18-21-11-10-17(22-18)14-25-12-6-9-16(13-25)20-23-19(24-26-20)15-7-4-3-5-8-15/h3-5,7-8,10-11,16H,2,6,9,12-14H2,1H3
• InChIKey: YQKYAYPYQUTNMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-4-{[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0066693
• LogD (pH = 7.4): 3.6664004
• Log P: 4.047495
• Molar Refractivity: 112.1042 cm^3
• Polarizability: 38.890034 Å^3
• Polar Surface Area: 67.94 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: 2.67
• LOG S: -3.02
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 5