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

• ChemBase编号: 431908
• 分子式: C14H25N5O
• 平均质量: 279.3812
• 单一同位素质量: 279.20591045
• SMILES: c1(ncnn1C)C(NC(=O)CC1CCN(CC1)CC)C
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NC(c1ncnn1C)C
• InChI: InChI=1S/C14H25N5O/c1-4-19-7-5-12(6-8-19)9-13(20)17-11(2)14-15-10-16-18(14)3/h10-12H,4-9H2,1-3H3,(H,17,20)
• InChIKey: TUHFYBMYXRLRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.891281
• LogD (pH = 7.4): -1.3209842
• Log P: 0.33316723
• 摩尔折射率: 90.9236 cm^3
• 极化性: 30.285273 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5