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

• ChemBase ID: 573944
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1c(onc1C)c1cnc(N2CC(C(=O)c3c(OC)cccc3)CCC2)cc1
• Canonical SMILES: COc1ccccc1C(=O)C1CCCN(C1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C21H22N4O3/c1-14-23-21(28-24-14)15-9-10-19(22-12-15)25-11-5-6-16(13-25)20(26)17-7-3-4-8-18(17)27-2/h3-4,7-10,12,16H,5-6,11,13H2,1-2H3
• InChIKey: KHXLXAKJTFNMEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.79678
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.5330403
• LogD (pH = 7.4): 3.5905173
• Log P: 3.591304
• Molar Refractivity: 117.4935 cm^3
• Polarizability: 40.211014 Å^3
• Polar Surface Area: 81.35 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: 3.46
• LOG S: -4.91
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 5