methyl 4-(5-{[2-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 587837
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: n1c(noc1CN1C(c2n(ccn2)C)CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCCCC1c1nccn1C
• InChI: InChI=1S/C20H23N5O3/c1-24-12-10-21-19(24)16-5-3-4-11-25(16)13-17-22-18(23-28-17)14-6-8-15(9-7-14)20(26)27-2/h6-10,12,16H,3-5,11,13H2,1-2H3
• InChIKey: CFEKUHAOWLZVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4781344
• LogD (pH = 7.4): 3.2173555
• Log P: 3.2447238
• Molar Refractivity: 115.6586 cm^3
• Polarizability: 40.1635 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.2
• LOG S: -3.43
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 5