4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine

• ChemBase编号: 703738
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N1CCOCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCOCC1
• InChI: InChI=1S/C14H22N4O3S/c1-22(19,20)12-10-16-14(18-5-7-21-8-6-18)17-13(12)11-3-2-4-15-9-11/h10-11,15H,2-9H2,1H3
• InChIKey: SLLAWPAMKGELRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]morpholine
• 别名: 4-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]morpholine

理论计算性质

JChem

• Acid pKa: 19.60405
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.284943
• LogD (pH = 7.4): -2.0289752
• Log P: -0.15077105
• 摩尔折射率: 85.0441 cm^3
• 极化性: 32.981243 Å^3
• 极化表面积: 84.42 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -0.27
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 3