1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethan-1-one

• ChemBase ID: 526134
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c1-14(23)16-8-5-10-21(12-16)18(24)17-13-22(20-19-17)11-9-15-6-3-2-4-7-15/h2-4,6-7,13,16H,5,8-12H2,1H3
• InChIKey: HRJPMOCQZCFOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]piperidin-3-yl}ethanone
• Synonyms: 1-(1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.251923
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2758505
• LogD (pH = 7.4): 2.2758508
• Log P: 2.2758508
• Molar Refractivity: 102.9648 cm^3
• Polarizability: 34.471252 Å^3
• Polar Surface Area: 68.09 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: 1.22
• LOG S: -3.43
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 5