ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate

• ChemBase ID: 794355
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: n12c(nnc1CCCCC2)C1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C16H26N4O2/c1-2-22-15(21)12-19-10-7-13(8-11-19)16-18-17-14-6-4-3-5-9-20(14)16/h13H,2-12H2,1H3
• InChIKey: XOLIRRXQQYBBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)acetate
• Synonyms: ethyl [4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.028649386
• LogD (pH = 7.4): 0.90941674
• Log P: 0.9475811
• Molar Refractivity: 86.433 cm^3
• Polarizability: 32.6602 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.87
• LOG S: -2.02
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5