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

• ChemBase编号: 847528
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(n(ncn1)CCc1ccccc1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C17H23N5O/c18-16(23)12-21-9-7-15(8-10-21)17-19-13-20-22(17)11-6-14-4-2-1-3-5-14/h1-5,13,15H,6-12H2,(H2,18,23)
• InChIKey: FAQCIYLZFCCEQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.611866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3911603
• LogD (pH = 7.4): 0.8926723
• Log P: 1.0084518
• 摩尔折射率: 101.5769 cm^3
• 极化性: 34.191853 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: 0.87
• LOG S: -2.23
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6