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

• ChemBase ID: 691160
• Molecular Formular: C20H26N4O3S
• Molecular Mass: 402.51044
• Monoisotopic Mass: 402.17256171
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C20H26N4O3S/c1-26-20(25)16-4-2-15(3-5-16)19-21-18(27-22-19)14-23-8-6-17(7-9-23)24-10-12-28-13-11-24/h2-5,17H,6-14H2,1H3
• InChIKey: UOTGDMBOTMGXQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.97289896
• LogD (pH = 7.4): 0.98111975
• Log P: 2.6485286
• Molar Refractivity: 122.7914 cm^3
• Polarizability: 43.213505 Å^3
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.08
• LOG S: -2.29
• Polar Surface Area: 71.7 Å^2
• Rotatable Bonds: 5