4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2,6-dimethylphenyl acetate

• ChemBase编号: 534085
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(N2CCN(Cc3cc(c(c(c3)C)OC(=O)C)C)CC2)ncc(cn1)Cl
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-13-8-16(9-14(2)18(13)26-15(3)25)12-23-4-6-24(7-5-23)19-21-10-17(20)11-22-19/h8-11H,4-7,12H2,1-3H3
• InChIKey: XMJFZMBODVIGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2,6-dimethylphenyl acetate
• 别名: 4-{[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]methyl}-2,6-dimethylphenyl acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8829881
• LogD (pH = 7.4): 3.4081738
• Log P: 3.6463065
• 摩尔折射率: 103.7792 cm^3
• 极化性: 39.135487 Å^3
• 极化表面积: 58.56 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: 2.69
• LOG S: -3.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5