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

• ChemBase编号: 583960
• 分子式: C20H25N3O4S
• 平均质量: 403.4952
• 单一同位素质量: 403.1565773
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
• Canonical SMILES: CCc1c(C)cc(c(=O)n1C)C(=O)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C20H25N3O4S/c1-4-18-15(2)14-17(19(24)21(18)3)20(25)22-10-12-23(13-11-22)28(26,27)16-8-6-5-7-9-16/h5-9,14H,4,10-13H2,1-3H3
• InChIKey: FJYOLSSTJHQZAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-6-ethyl-1,5-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[4-(benzenesulfonyl)piperazine-1-carbonyl]-6-ethyl-1,5-dimethylpyridin-2-one
• 别名: 6-ethyl-1,5-dimethyl-3-{[4-(phenylsulfonyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -3.65
• 极化表面积: 79.69 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.1197252
• LogD (pH = 7.4): 1.1197258
• Log P: 1.1197258
• 摩尔折射率: 109.3283 cm^3
• 极化性: 41.88857 Å^3
• 极化表面积: 78.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4