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

• ChemBase编号: 828434
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(4-ethylphenyl)methyl]-1H-1,2,4-triazol-5-yl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-(4-{2-[(4-ethylphenyl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)acetamide
• 别名: 2-{4-[1-(4-ethylbenzyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.643696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28028795
• LogD (pH = 7.4): 1.5625168
• Log P: 1.6777806
• 摩尔折射率: 106.4641 cm^3
• 极化性: 36.029686 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.82
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6