1-(3-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}benzoyl)piperidine-3-carbonitrile

• ChemBase编号: 672100
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CC(C#N)CCC2)ccc1)NCCOCCO
• Canonical SMILES: OCCOCCNS(=O)(=O)c1cccc(c1)C(=O)N1CCCC(C1)C#N
• InChI: InChI=1S/C17H23N3O5S/c18-12-14-3-2-7-20(13-14)17(22)15-4-1-5-16(11-15)26(23,24)19-6-9-25-10-8-21/h1,4-5,11,14,19,21H,2-3,6-10,13H2
• InChIKey: BJDGRGOLTCWJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}benzoyl)piperidine-3-carbonitrile
• IUPAC传统名: 1-(3-{[2-(2-hydroxyethoxy)ethyl]sulfamoyl}benzoyl)piperidine-3-carbonitrile
• 别名: 3-[(3-cyanopiperidin-1-yl)carbonyl]-N-[2-(2-hydroxyethoxy)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.874346
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.34918183
• LogD (pH = 7.4): -0.35045385
• Log P: -0.34916547
• 摩尔折射率: 96.5274 cm^3
• 极化性: 37.388855 Å^3
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.24
• LOG S: -2.5
• 极化表面积: 119.73 Å^2
• 可自由旋转的化学键: 7