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

• ChemBase ID: 536926
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(N1C(CC(=O)OCC)CCCC1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H22N4O3/c1-2-25-16(23)11-13-7-5-6-10-22(13)18(24)15-9-4-3-8-14(15)17-19-12-20-21-17/h3-4,8-9,12-13H,2,5-7,10-11H2,1H3,(H,19,20,21)
• InChIKey: LWKJASZRAHYQTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2183018
• LogD (pH = 7.4): 2.202754
• Log P: 2.218543
• Molar Refractivity: 105.3163 cm^3
• Polarizability: 35.99174 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.77
• LOG S: -2.35
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6