3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-(propan-2-yl)benzamide

• ChemBase编号: 586509
• 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(C(C)C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C17H25ClN2O4S/c1-12(2)19(3)17(21)13-5-6-16(15(18)11-13)24-14-7-9-20(10-8-14)25(4,22)23/h5-6,11-12,14H,7-10H2,1-4H3
• InChIKey: JJCYHQVEUFBBDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-(propan-2-yl)benzamide
• IUPAC传统名: 3-chloro-N-isopropyl-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: 3-chloro-N-isopropyl-N-methyl-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): 1.2397338
• LogD (pH = 7.4): 1.2397339
• Log P: 1.2397339
• 摩尔折射率: 98.6885 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.14
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 4