4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide

• ChemBase编号: 606228
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCCS(=O)(=O)N
• InChI: InChI=1S/C15H24N4O3S/c1-12-10-14(11-13(2)17-12)18-5-7-19(8-6-18)15(20)4-3-9-23(16,21)22/h10-11H,3-9H2,1-2H3,(H2,16,21,22)
• InChIKey: OTKIVJPBJQXUII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-4-oxobutane-1-sulfonamide
• 别名: 4-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.702662
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8670897
• LogD (pH = 7.4): -2.5677788
• Log P: -0.95568585
• 摩尔折射率: 88.92 cm^3
• 极化性: 34.67454 Å^3
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.89
• 极化表面积: 96.6 Å^2
• 可自由旋转的化学键: 5