1-{2-[4-(4-ethoxypiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine

• ChemBase ID: 790232
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CCC(CC1)OCC
• Canonical SMILES: CCOC1CCN(CC1)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H28N6O2/c1-2-24-14-3-7-21(8-4-14)16(23)15-13-22(19-18-15)12-11-20-9-5-17-6-10-20/h13-14,17H,2-12H2,1H3
• InChIKey: JPBUGRYQEBILMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[4-(4-ethoxypiperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}piperazine
• IUPAC Traditional name: 1-{2-[4-(4-ethoxypiperidine-1-carbonyl)-1,2,3-triazol-1-yl]ethyl}piperazine
• Synonyms: 1-(2-{4-[(4-ethoxypiperidin-1-yl)carbonyl]-1H-1,2,3-triazol-1-yl}ethyl)piperazine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -1.65
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: -1.54

JChem

• Molar Refractivity: 103.8168 cm^3
• Polarizability: 35.28673 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.6418133
• LogD (pH = 7.4): -2.3194022
• Log P: -0.495217