3-chloro-N-(2,2-dimethylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 677008
• 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)NCC(C)(C)C)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)NCC(C)(C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-18(2,3)12-20-17(22)13-5-6-16(15(19)11-13)25-14-7-9-21(10-8-14)26(4,23)24/h5-6,11,14H,7-10,12H2,1-4H3,(H,20,22)
• InChIKey: LHYJUAITFUAYIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(2,2-dimethylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-(2,2-dimethylpropyl)-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-(2,2-dimethylpropyl)-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.684417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8649786
• LogD (pH = 7.4): 1.8649789
• Log P: 1.8649789
• 摩尔折射率: 102.7667 cm^3
• 极化性: 40.632687 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 3.47
• LOG S: -5.1
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5