N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 324300
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c([nH]c2c1cc(cc2)OC)CCN(C(=O)CN1C(=O)CCCC1)CC
• Canonical SMILES: CCN(C(=O)CN1CCCCC1=O)CCc1nc2c([nH]1)ccc(c2)OC
• InChI: InChI=1S/C19H26N4O3/c1-3-22(19(25)13-23-10-5-4-6-18(23)24)11-9-17-20-15-8-7-14(26-2)12-16(15)21-17/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,20,21)
• InChIKey: CPBQZBVCICEDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-ethyl-N-[2-(5-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-ethyl-N-[2-(5-methoxy-1H-benzimidazol-2-yl)ethyl]-2-(2-oxopiperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.138744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2702728
• LogD (pH = 7.4): 0.71624243
• Log P: 0.72707546
• 摩尔折射率: 98.2171 cm^3
• 极化性: 39.10371 Å^3
• 极化表面积: 78.53 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: 1.88
• LOG S: -3.42
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7