4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one

• ChemBase编号: 721204
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-20-12-15(11-17(20)23)18(24)22-7-5-21(6-8-22)16-9-13(2)19-14(3)10-16/h9-10,15H,4-8,11-12H2,1-3H3
• InChIKey: MHUWNSGYVWAHEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazine-1-carbonyl]-1-ethylpyrrolidin-2-one
• 别名: 4-{[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]carbonyl}-1-ethyl-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1081598
• LogD (pH = 7.4): -1.8088299
• Log P: -0.1967561
• 摩尔折射率: 93.1794 cm^3
• 极化性: 35.32533 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3