2-(2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

• ChemBase ID: 830838
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: c1(ncnn1CC)CN1C(CCc2ncccc2)CCCC1
• Canonical SMILES: CCn1ncnc1CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C17H25N5/c1-2-22-17(19-14-20-22)13-21-12-6-4-8-16(21)10-9-15-7-3-5-11-18-15/h3,5,7,11,14,16H,2,4,6,8-10,12-13H2,1H3
• InChIKey: CLEFOKYJKYLFCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine
• IUPAC Traditional name: 2-(2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-2-yl}ethyl)pyridine
• Synonyms: 2-(2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-2-yl}ethyl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.1450233
• LogD (pH = 7.4): 1.786457
• Log P: 2.110037
• Molar Refractivity: 99.9539 cm^3
• Polarizability: 34.00501 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.19
• LOG S: -0.95
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 6