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

• ChemBase ID: 316315
• Molecular Formular: C21H30N4O4S
• Molecular Mass: 434.5523
• Monoisotopic Mass: 434.19877646
• SMILES: c1(nc(on1)CN1CCC(N2CCSCC2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C21H30N4O4S/c1-26-17-5-4-16(19(27-2)20(17)28-3)21-22-18(29-23-21)14-24-8-6-15(7-9-24)25-10-12-30-13-11-25/h4-5,15H,6-14H2,1-3H3
• InChIKey: ZLZTXFRYBNDIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.5890895
• LogD (pH = 7.4): 0.3404326
• Log P: 2.0048068
• Molar Refractivity: 130.1557 cm^3
• Polarizability: 46.359898 Å^3
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.97
• LOG S: -1.69
• Polar Surface Area: 73.09 Å^2
• Rotatable Bonds: 4