1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]azepane

• ChemBase编号: 599938
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N1CCCCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCCCCC1
• InChI: InChI=1S/C16H26N4O2S/c1-23(21,22)14-12-18-16(20-9-4-2-3-5-10-20)19-15(14)13-7-6-8-17-11-13/h12-13,17H,2-11H2,1H3
• InChIKey: FQUNGBLFAPEYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]azepane
• IUPAC传统名: 1-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]azepane
• 别名: 1-[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]azepane

理论计算性质

JChem

• Acid pKa: 19.604662
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7716671
• LogD (pH = 7.4): -0.51622444
• Log P: 1.3626642
• 摩尔折射率: 92.7126 cm^3
• 极化性: 35.92721 Å^3
• 极化表面积: 75.19 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.15
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3