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

• ChemBase编号: 783157
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: S(=O)(=O)(N(CC1CCN(CCc2ccc(cc2)OC)CC1)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)N(CC1CCN(CC1)CCc1ccc(cc1)OC)C)CC
• InChI: InChI=1S/C20H35N3O3S/c1-5-23(6-2)27(24,25)21(3)17-19-12-15-22(16-13-19)14-11-18-7-9-20(26-4)10-8-18/h7-10,19H,5-6,11-17H2,1-4H3
• InChIKey: PSQQBRUEYIQNEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: diethyl[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]amine
• IUPAC传统名: diethyl[({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)(methyl)sulfamoyl]amine
• 别名: N,N-diethyl-N'-({1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl}methyl)-N'-methylsulfamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.94473666
• LogD (pH = 7.4): 0.79993325
• Log P: 1.9598862
• 摩尔折射率: 112.0255 cm^3
• 极化性: 44.34111 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8