[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine

• ChemBase编号: 582002
• 分子式: C18H31N3O3S
• 平均质量: 369.52204
• 单一同位素质量: 369.20861287
• SMILES: S(=O)(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCC(CC1)CN(S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C18H31N3O3S/c1-19(2)25(22,23)20(3)15-17-10-13-21(14-11-17)12-9-16-5-7-18(24-4)8-6-16/h5-8,17H,9-15H2,1-4H3
• InChIKey: ZZPJNRWHJZVDBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]dimethylamine
• 别名: N-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-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): -1.6583531
• LogD (pH = 7.4): 0.08631737
• Log P: 1.2462703
• 摩尔折射率: 102.5283 cm^3
• 极化性: 40.66002 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: 1.53
• LOG S: -2.19
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6