ethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]methylamine

• ChemBase编号: 674022
• 分子式: C19H33N3O3S
• 平均质量: 383.54862
• 单一同位素质量: 383.22426293
• SMILES: S(=O)(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)N(CC)C
• Canonical SMILES: CCN(S(=O)(=O)N(CC1CCCN(C1)CCc1ccccc1OC)C)C
• InChI: InChI=1S/C19H33N3O3S/c1-5-20(2)26(23,24)21(3)15-17-9-8-13-22(16-17)14-12-18-10-6-7-11-19(18)25-4/h6-7,10-11,17H,5,8-9,12-16H2,1-4H3
• InChIKey: MBZSNAVEGNUTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]methylamine
• IUPAC传统名: ethyl[({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)(methyl)sulfamoyl]methylamine
• 别名: N-ethyl-N'-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,N'-dimethylsulfamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.144288
• LogD (pH = 7.4): 0.62105316
• Log P: 1.644635
• 摩尔折射率: 107.1781 cm^3
• 极化性: 42.501823 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.71
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7