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

• ChemBase编号: 477226
• 分子式: C18H27ClN2O4S
• 平均质量: 402.93598
• 单一同位素质量: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CC(C)C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-13(2)12-20(3)18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(4,23)24/h5-6,11,13,15H,7-10,12H2,1-4H3
• InChIKey: IZDUDYNSRGPORT-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-(2-methylpropyl)benzamide
• IUPAC传统名: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methyl-N-(2-methylpropyl)benzamide
• 别名: 3-chloro-N-isobutyl-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): 1.7106539
• LogD (pH = 7.4): 1.7106541
• Log P: 1.7106541
• 摩尔折射率: 103.2653 cm^3
• 极化性: 40.63251 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: 3.0
• LOG S: -4.7
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5