5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 511037
• 分子式: C15H22ClN3O4S
• 平均质量: 375.87088
• 单一同位素质量: 375.10195488
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1c(=O)[nH]c(c(c1C)Cl)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H22ClN3O4S/c1-10-12(14(20)17-11(2)13(10)16)15(21)19-6-4-18(5-7-19)8-9-24(3,22)23/h4-9H2,1-3H3,(H,17,20)
• InChIKey: KQZIRJXFWHRUTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-chloro-3-[4-(2-methanesulfonylethyl)piperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 5-chloro-4,6-dimethyl-3-({4-[2-(methylsulfonyl)ethyl]piperazin-1-yl}carbonyl)pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.671996
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4137592
• LogD (pH = 7.4): -1.2787526
• Log P: -1.274643
• 摩尔折射率: 94.67 cm^3
• 极化性: 36.489174 Å^3
• 极化表面积: 86.79 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: 5
• 质子供体: 1
• Log P: -1.08
• LOG S: -2.33
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4