3-chloro-N,N-diethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 736404
• 分子式: C17H25ClN2O4S
• 平均质量: 388.9094
• 单一同位素质量: 388.12235597
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC)CC)cc2)Cl)CC1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)CC
• InChI: InChI=1S/C17H25ClN2O4S/c1-4-19(5-2)17(21)13-6-7-16(15(18)12-13)24-14-8-10-20(11-9-14)25(3,22)23/h6-7,12,14H,4-5,8-11H2,1-3H3
• InChIKey: OOUPUADVUFGJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N,N-diethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N,N-diethyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N,N-diethyl-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1799667
• LogD (pH = 7.4): 1.1799668
• Log P: 1.1799668
• 摩尔折射率: 99.0183 cm^3
• 极化性: 38.802094 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5