N2-ethyl-N2-[2-(piperidin-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 772606
• 分子式: C15H28N4O2
• 平均质量: 296.40842
• 单一同位素质量: 296.22122616
• SMILES: N1(C(C(=O)N(CCN2CCCCC2)CC)CCC1)C(=O)N
• Canonical SMILES: CCN(C(=O)C1CCCN1C(=O)N)CCN1CCCCC1
• InChI: InChI=1S/C15H28N4O2/c1-2-18(12-11-17-8-4-3-5-9-17)14(20)13-7-6-10-19(13)15(16)21/h13H,2-12H2,1H3,(H2,16,21)
• InChIKey: CZIWABFNGGTZTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-ethyl-N2-[2-(piperidin-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-ethyl-N2-[2-(piperidin-1-yl)ethyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-ethyl-N~2~-(2-piperidin-1-ylethyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.842138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7949762
• LogD (pH = 7.4): -1.0371308
• Log P: 0.04548346
• 摩尔折射率: 82.8322 cm^3
• 极化性: 31.994667 Å^3
• 极化表面积: 69.88 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: 3
• 质子供体: 1
• Log P: -0.52
• LOG S: -2.23
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 5