ethyl 2-[4-(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]acetate

• ChemBase编号: 362652
• 分子式: C16H21ClN4O2
• 平均质量: 336.81654
• 单一同位素质量: 336.13530361
• SMILES: c1(c(c(c(c(n1)C)Cl)C)C#N)N1CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1nc(C)c(c(c1C#N)C)Cl
• InChI: InChI=1S/C16H21ClN4O2/c1-4-23-14(22)10-20-5-7-21(8-6-20)16-13(9-18)11(2)15(17)12(3)19-16/h4-8,10H2,1-3H3
• InChIKey: CXRAJESLDCICOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[4-(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]acetate
• IUPAC传统名: ethyl 2-[4-(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]acetate
• 别名: ethyl [4-(5-chloro-3-cyano-4,6-dimethylpyridin-2-yl)piperazin-1-yl]acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2907853
• LogD (pH = 7.4): 2.3893986
• Log P: 2.3908122
• 摩尔折射率: 90.4547 cm^3
• 极化性: 34.14283 Å^3
• 极化表面积: 69.46 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.26
• 极化表面积: 69.46 Å^2
• 可自由旋转的化学键: 5