2-(3-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 754563
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)COc1cc(Cl)ccc1)C1CNCCC1
• Canonical SMILES: Clc1cccc(c1)OCc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C17H20ClN3O3S/c1-25(22,23)15-10-20-16(11-24-14-6-2-5-13(18)8-14)21-17(15)12-4-3-7-19-9-12/h2,5-6,8,10,12,19H,3-4,7,9,11H2,1H3
• InChIKey: RXXZUHDQECAEML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-(3-chlorophenoxymethyl)-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-[(3-chlorophenoxy)methyl]-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.524385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3825306
• LogD (pH = 7.4): 0.012084119
• Log P: 1.8265765
• 摩尔折射率: 96.9863 cm^3
• 极化性: 38.474194 Å^3
• 极化表面积: 81.18 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: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.27
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 5