diethyl({[2-(1-ethylpiperidin-3-yl)ethyl]sulfamoyl})amine

• ChemBase编号: 646830
• 分子式: C13H29N3O2S
• 平均质量: 291.45326
• 单一同位素质量: 291.19804818
• SMILES: S(=O)(=O)(N(CC)CC)NCCC1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)CCNS(=O)(=O)N(CC)CC
• InChI: InChI=1S/C13H29N3O2S/c1-4-15-11-7-8-13(12-15)9-10-14-19(17,18)16(5-2)6-3/h13-14H,4-12H2,1-3H3
• InChIKey: HWSXUVWNUBTNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl({[2-(1-ethylpiperidin-3-yl)ethyl]sulfamoyl})amine
• IUPAC传统名: diethyl({[2-(1-ethylpiperidin-3-yl)ethyl]sulfamoyl})amine
• 别名: N,N-diethyl-N'-[2-(1-ethylpiperidin-3-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.462214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.624214
• LogD (pH = 7.4): -1.1620057
• Log P: 0.68212366
• 摩尔折射率: 80.6476 cm^3
• 极化性: 32.310062 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -1.74
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6