N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-en-1-yl)piperidine-1-sulfonamide

• ChemBase编号: 601052
• 分子式: C14H28N2O3S
• 平均质量: 304.44872
• 单一同位素质量: 304.18206377
• SMILES: S(=O)(=O)(N1CC(CC=C(C)C)(CO)CCC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N1CCCC(C1)(CO)CC=C(C)C)C
• InChI: InChI=1S/C14H28N2O3S/c1-5-15(4)20(18,19)16-10-6-8-14(11-16,12-17)9-7-13(2)3/h7,17H,5-6,8-12H2,1-4H3
• InChIKey: LAPWEUYDENKWFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-en-1-yl)piperidine-1-sulfonamide
• IUPAC传统名: N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methylbut-2-en-1-yl)piperidine-1-sulfonamide
• 别名: N-ethyl-3-(hydroxymethyl)-N-methyl-3-(3-methyl-2-buten-1-yl)-1-piperidinesulfonamide

理论计算性质

JChem

• Acid pKa: 15.05902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7879215
• LogD (pH = 7.4): 0.78792256
• Log P: 0.78792256
• 摩尔折射率: 83.165 cm^3
• 极化性: 33.011135 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4