ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase ID: 319841
• Molecular Formular: C20H23N3O3S
• Molecular Mass: 385.47992
• Monoisotopic Mass: 385.14601261
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(C/C=C/c3ccccc3)CCC2)nnsc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1csnn1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O3S/c1-2-26-19(25)20(11-6-10-16-8-4-3-5-9-16)12-7-13-23(15-20)18(24)17-14-27-22-21-17/h3-6,8-10,14H,2,7,11-13,15H2,1H3/b10-6+
• InChIKey: IHRAQEVKDPNXAW-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 3-[(2E)-3-phenylprop-2-en-1-yl]-1-(1,2,3-thiadiazole-4-carbonyl)piperidine-3-carboxylate
• Synonyms: ethyl 3-[(2E)-3-phenyl-2-propen-1-yl]-1-(1,2,3-thiadiazol-4-ylcarbonyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7218487
• LogD (pH = 7.4): 3.721849
• Log P: 3.721849
• Molar Refractivity: 106.117 cm^3
• Polarizability: 39.854454 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.81
• LOG S: -3.65
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 5