ethyl 4-(3-phenylpropyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxylate

• ChemBase ID: 708414
• Molecular Formular: C20H25N3O3S
• Molecular Mass: 387.4958
• Monoisotopic Mass: 387.16166268
• SMILES: c1(C(=O)N2CCC(C(=O)OCC)(CC2)CCCc2ccccc2)nsnc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)c1nsnc1
• InChI: InChI=1S/C20H25N3O3S/c1-2-26-19(25)20(10-6-9-16-7-4-3-5-8-16)11-13-23(14-12-20)18(24)17-15-21-27-22-17/h3-5,7-8,15H,2,6,9-14H2,1H3
• InChIKey: AZZQHYQECSFUEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-phenylpropyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxylate
• IUPAC Traditional name: ethyl 4-(3-phenylpropyl)-1-(1,2,5-thiadiazole-3-carbonyl)piperidine-4-carboxylate
• Synonyms: ethyl 4-(3-phenylpropyl)-1-(1,2,5-thiadiazol-3-ylcarbonyl)-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6388772
• LogD (pH = 7.4): 3.6388772
• Log P: 3.6388772
• Molar Refractivity: 105.6326 cm^3
• Polarizability: 39.967064 Å^3
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.32
• LOG S: -4.71
• Polar Surface Area: 72.39 Å^2
• Rotatable Bonds: 6