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

• ChemBase ID: 538814
• Molecular Formular: C13H21N7
• Molecular Mass: 275.35274
• Monoisotopic Mass: 275.18584371
• SMILES: n1nn(cc1C1CNCCC1)CCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C13H21N7/c1-2-19-10-15-17-13(19)5-7-20-9-12(16-18-20)11-4-3-6-14-8-11/h9-11,14H,2-8H2,1H3
• InChIKey: HSVCTWASUFHSOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.2443576
• LogD (pH = 7.4): -2.2588491
• Log P: -0.052699808
• Molar Refractivity: 89.6428 cm^3
• Polarizability: 28.866493 Å^3
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -1.48
• Polar Surface Area: 73.45 Å^2
• Rotatable Bonds: 5