1-ethyl-4-[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl]piperazin-2-one

• ChemBase编号: 339711
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(S(=O)(=O)C)c(nc(N2CC(=O)N(CC2)CC)nc1)C1CNCCC1
• Canonical SMILES: CCN1CCN(CC1=O)c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N5O3S/c1-3-20-7-8-21(11-14(20)22)16-18-10-13(25(2,23)24)15(19-16)12-5-4-6-17-9-12/h10,12,17H,3-9,11H2,1-2H3
• InChIKey: VJMAMGBHEDJGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.428753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7625725
• LogD (pH = 7.4): -2.5059655
• Log P: -0.62859476
• 摩尔折射率: 96.4494 cm^3
• 极化性: 37.187614 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.89
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 4