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

• ChemBase编号: 532321
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: S(=O)(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)N(C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-19(2)25(22,23)20(3)14-16-8-7-12-21(15-16)13-11-17-9-5-6-10-18(17)24-4/h5-6,9-10,16H,7-8,11-15H2,1-4H3
• InChIKey: XDVNYFWPLUFWCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5010961
• LogD (pH = 7.4): 0.26424518
• Log P: 1.287827
• 摩尔折射率: 102.4295 cm^3
• 极化性: 40.661522 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.16
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6