N-ethyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylprop-2-en-1-yl)acetamide

• ChemBase编号: 369224
• 分子式: C13H23N3O2
• 平均质量: 253.34062
• 单一同位素质量: 253.17902699
• SMILES: C(C1C(=O)NCCN1C)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)CC1N(C)CCNC1=O)CC(=C)C
• InChI: InChI=1S/C13H23N3O2/c1-5-16(9-10(2)3)12(17)8-11-13(18)14-6-7-15(11)4/h11H,2,5-9H2,1,3-4H3,(H,14,18)
• InChIKey: ZFYAFXZSDRGZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylprop-2-en-1-yl)acetamide
• IUPAC传统名: N-ethyl-2-(1-methyl-3-oxopiperazin-2-yl)-N-(2-methylprop-2-en-1-yl)acetamide
• 别名: N-ethyl-2-(1-methyl-3-oxo-2-piperazinyl)-N-(2-methyl-2-propen-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.510669
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2130634
• LogD (pH = 7.4): -0.23754036
• Log P: -0.18785782
• 摩尔折射率: 71.1608 cm^3
• 极化性: 27.65237 Å^3
• 极化表面积: 52.65 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: 1.26
• LOG S: 0.21
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4