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

• ChemBase编号: 387145
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cc(C)c([nH]c1=O)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H23N3O4S/c1-11-10-13(14(19)16-12(11)2)15(20)18-6-4-17(5-7-18)8-9-23(3,21)22/h10H,4-9H2,1-3H3,(H,16,19)
• InChIKey: RPPZTUXPFNTSCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.002598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9223315
• LogD (pH = 7.4): -1.7853948
• Log P: -1.7832394
• 摩尔折射率: 89.9538 cm^3
• 极化性: 34.59573 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: -1.28
• LOG S: -1.91
• 极化表面积: 90.55 Å^2
• 可自由旋转的化学键: 4