N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide

• ChemBase编号: 507806
• 分子式: C12H25N3O3S
• 平均质量: 291.4102
• 单一同位素质量: 291.16166268
• SMILES: S(=O)(=O)(NC(C(=O)N1CC(N(CC1)CC)(C)C)C)C
• Canonical SMILES: CCN1CCN(CC1(C)C)C(=O)C(NS(=O)(=O)C)C
• InChI: InChI=1S/C12H25N3O3S/c1-6-15-8-7-14(9-12(15,3)4)11(16)10(2)13-19(5,17)18/h10,13H,6-9H2,1-5H3
• InChIKey: MRYPKTXSKGOEIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• IUPAC传统名: N-[1-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
• 别名: N-[2-(4-ethyl-3,3-dimethylpiperazin-1-yl)-1-methyl-2-oxoethyl]methanesulfonamide

理论计算性质

JChem

• 极化性: 30.194082 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.142456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9327502
• LogD (pH = 7.4): -1.2200334
• Log P: -0.7233372
• 摩尔折射率: 75.0134 cm^3

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.75