4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine

• ChemBase编号: 450562
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(c(c(nc(n1)C)C)C)N1CC(CS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1nc(C)c(c(n1)N1CCCC(C1)CS(=O)(=O)C)C
• InChI: InChI=1S/C14H23N3O2S/c1-10-11(2)15-12(3)16-14(10)17-7-5-6-13(8-17)9-20(4,18)19/h13H,5-9H2,1-4H3
• InChIKey: CXPULSVNMMGBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• IUPAC传统名: 4-[3-(methanesulfonylmethyl)piperidin-1-yl]-2,5,6-trimethylpyrimidine
• 别名: 2,4,5-trimethyl-6-{3-[(methylsulfonyl)methyl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07969241
• LogD (pH = 7.4): 1.269324
• Log P: 1.3627125
• 摩尔折射率: 82.3537 cm^3
• 极化性: 31.324192 Å^3
• 极化表面积: 63.16 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: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.74
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3