ethyl(methyl)[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine

• ChemBase编号: 498288
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(NCC1CCN(Cc2c(C)cccc2)CC1)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)NCC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C17H29N3O2S/c1-4-19(3)23(21,22)18-13-16-9-11-20(12-10-16)14-17-8-6-5-7-15(17)2/h5-8,16,18H,4,9-14H2,1-3H3
• InChIKey: TWFNAIJQRLZQQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(methyl)[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine
• IUPAC传统名: ethyl(methyl)[({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)sulfamoyl]amine
• 别名: N-ethyl-N-methyl-N'-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}sulfamide

理论计算性质

JChem

• Acid pKa: 11.35127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2589648
• LogD (pH = 7.4): 0.44823727
• Log P: 1.7618337
• 摩尔折射率: 96.2032 cm^3
• 极化性: 38.13784 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: 2.12
• LOG S: -2.48
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5