ethyl 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-2-yl]acetate

• ChemBase ID: 666460
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C16H20N4O3/c1-2-23-15(21)10-12-5-3-4-8-20(12)16(22)11-6-7-13-14(9-11)18-19-17-13/h6-7,9,12H,2-5,8,10H2,1H3,(H,17,18,19)
• InChIKey: BOATUFFXQLAYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-2-yl]acetate
• IUPAC Traditional name: ethyl 2-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-2-yl]acetate
• Synonyms: ethyl [1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-2-piperidinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7262707
• LogD (pH = 7.4): 1.6656069
• Log P: 1.7271059
• Molar Refractivity: 85.0438 cm^3
• Polarizability: 33.228603 Å^3
• Polar Surface Area: 88.18 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: 1.39
• LOG S: -2.69
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5