N-ethyl-2-(1-ethylpiperidin-4-yl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase编号: 354312
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CC1CCN(CC1)CC)CC
• Canonical SMILES: CCN(C(=O)CC1CCN(CC1)CC)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H32N4O/c1-4-24-11-8-17(9-12-24)15-21(26)25(5-2)13-10-20-22-18-7-6-16(3)14-19(18)23-20/h6-7,14,17H,4-5,8-13,15H2,1-3H3,(H,22,23)
• InChIKey: OBTFUOXXKBNTIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07633
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0241789
• LogD (pH = 7.4): 0.9759209
• Log P: 2.640239
• 摩尔折射率: 106.6486 cm^3
• 极化性: 42.381355 Å^3
• 极化表面积: 52.23 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: 2.72
• LOG S: -4.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7