N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 559063
• 分子式: C16H29N5O
• 平均质量: 307.43436
• 单一同位素质量: 307.23721057
• SMILES: c1(ncnn1CC)C(NC(=O)CC1CCN(CC1)CC)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ncnn1CC)CC
• InChI: InChI=1S/C16H29N5O/c1-4-14(16-17-12-18-21(16)6-3)19-15(22)11-13-7-9-20(5-2)10-8-13/h12-14H,4-11H2,1-3H3,(H,19,22)
• InChIKey: NNRASVDRSMKNAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.248721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0119476
• LogD (pH = 7.4): -0.44165403
• Log P: 1.2124976
• 摩尔折射率: 100.1962 cm^3
• 极化性: 33.96235 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.36
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7