N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide

• ChemBase编号: 369773
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1(c(ncc1)CC)CCNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCCn1ccnc1CC
• InChI: InChI=1S/C16H28N4O/c1-3-15-17-7-11-20(15)12-8-18-16(21)13-14-5-9-19(4-2)10-6-14/h7,11,14H,3-6,8-10,12-13H2,1-2H3,(H,18,21)
• InChIKey: YKONXERXKYSIEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[2-(2-ethylimidazol-1-yl)ethyl]-2-(1-ethylpiperidin-4-yl)acetamide
• 别名: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-2-(1-ethyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.979576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2614372
• LogD (pH = 7.4): -0.8931261
• Log P: 0.9559505
• 摩尔折射率: 85.4207 cm^3
• 极化性: 33.009018 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.05
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7