ethyl 4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate

• ChemBase ID: 820064
• Molecular Formular: C12H21N5O2S
• Molecular Mass: 299.39244
• Monoisotopic Mass: 299.14159594
• SMILES: n1c([nH]nc1)SCCNC1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H21N5O2S/c1-2-19-12(18)17-6-3-10(4-7-17)13-5-8-20-11-14-9-15-16-11/h9-10,13H,2-8H2,1H3,(H,14,15,16)
• InChIKey: NKACWMQISXIKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amino}piperidine-1-carboxylate
• Synonyms: ethyl 4-{[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2166677
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5001242
• LogD (pH = 7.4): -1.3565419
• Log P: -1.2083374
• Molar Refractivity: 80.1738 cm^3
• Polarizability: 30.488924 Å^3
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -1.27
• Polar Surface Area: 83.14 Å^2
• Rotatable Bonds: 7