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

• ChemBase ID: 828434
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: n1(c(ncn1)C1CCN(CC(=O)N)CC1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)Cn1ncnc1C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C18H25N5O/c1-2-14-3-5-15(6-4-14)11-23-18(20-13-21-23)16-7-9-22(10-8-16)12-17(19)24/h3-6,13,16H,2,7-12H2,1H3,(H2,19,24)
• InChIKey: CNCROWOWTXPTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.643696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28028795
• LogD (pH = 7.4): 1.5625168
• Log P: 1.6777806
• Molar Refractivity: 106.4641 cm^3
• Polarizability: 36.029686 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.44
• LOG S: -2.82
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 6