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

• ChemBase编号: 487447
• 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)NCCC(C)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-13(2)6-9-20-18(22)14-4-5-17(16(19)12-14)25-15-7-10-21(11-8-15)26(3,23)24/h4-5,12-13,15H,6-11H2,1-3H3,(H,20,22)
• InChIKey: AYZZRASBWSHRBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.691535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8535928
• LogD (pH = 7.4): 1.853593
• Log P: 1.853593
• 摩尔折射率: 103.0466 cm^3
• 极化性: 40.63269 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.25
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6