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

• ChemBase编号: 460643
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)COc1ccc(cc1)OCC)C1CNCCC1
• Canonical SMILES: CCOc1ccc(cc1)OCc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C19H25N3O4S/c1-3-25-15-6-8-16(9-7-15)26-13-18-21-12-17(27(2,23)24)19(22-18)14-5-4-10-20-11-14/h6-9,12,14,20H,3-5,10-11,13H2,1-2H3
• InChIKey: OQDCHEHNLGDIOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.524385
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.7930188
• LogD (pH = 7.4): -0.39840406
• Log P: 1.4160882
• 摩尔折射率: 103.3933 cm^3
• 极化性: 40.941387 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.05
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 7