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

• ChemBase编号: 513345
• 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)C(C)C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C16H29N5O/c1-5-21-16(17-11-18-21)13(4)19-15(22)10-14-6-8-20(9-7-14)12(2)3/h11-14H,5-10H2,1-4H3,(H,19,22)
• InChIKey: ZHKHBFDVHYXWNO-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-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.332697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2281857
• LogD (pH = 7.4): -0.8180248
• Log P: 1.1065502
• 摩尔折射率: 100.091 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.2
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6