(benzylsulfamoyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine

• ChemBase编号: 544867
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H27N3O2S/c1-15-8-6-7-11-19(15)13-12-18(2)22(20,21)17-14-16-9-4-3-5-10-16/h3-5,9-10,15,17H,6-8,11-14H2,1-2H3
• InChIKey: HJXGRCNKFQGBKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• 别名: N'-benzyl-N-methyl-N-[2-(2-methylpiperidin-1-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 11.165862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0687703
• LogD (pH = 7.4): 0.69974315
• Log P: 1.6897831
• 摩尔折射率: 90.7242 cm^3
• 极化性: 36.37309 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -2.72
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5