1-cyclopentyl-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-2-one

• ChemBase编号: 479997
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(=O)N(CC1)C1CCCC1
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H22N4O3S/c1-11-16-9-13(23(2,21)22)15(17-11)18-7-8-19(14(20)10-18)12-5-3-4-6-12/h9,12H,3-8,10H2,1-2H3
• InChIKey: KNCJDBGBYXCBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-(5-methanesulfonyl-2-methylpyrimidin-4-yl)piperazin-2-one
• 别名: 1-cyclopentyl-4-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.440271
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5461118
• LogD (pH = 7.4): 0.54630566
• Log P: 0.54630816
• 摩尔折射率: 88.2368 cm^3
• 极化性: 33.827652 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -0.69
• LOG S: -3.19
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3