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

• ChemBase编号: 583489
• 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)CCC)C
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ncnn1CC)C
• InChI: InChI=1S/C16H29N5O/c1-4-8-20-9-6-14(7-10-20)11-15(22)19-13(3)16-17-12-18-21(16)5-2/h12-14H,4-11H2,1-3H3,(H,19,22)
• InChIKey: NELBPOLJGAOKNS-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)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.332701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1280696
• LogD (pH = 7.4): -0.72993594
• Log P: 1.2124976
• 摩尔折射率: 100.1962 cm^3
• 极化性: 33.962364 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