3-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 825874
• 分子式: C21H24ClFN2O3S
• 平均质量: 438.9432632
• 单一同位素质量: 438.11801954
• SMILES: S(=O)(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)S(=O)(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C21H24ClFN2O3S/c1-15-3-2-4-17(13-15)24-21(26)8-5-16-9-11-25(12-10-16)29(27,28)18-6-7-20(23)19(22)14-18/h2-4,6-7,13-14,16H,5,8-12H2,1H3,(H,24,26)
• InChIKey: HJGXKVJKHLPEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(3-chloro-4-fluorobenzenesulfonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(3-chloro-4-fluorophenyl)sulfonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4273796
• LogD (pH = 7.4): 4.427379
• Log P: 4.4273796
• 摩尔折射率: 113.907 cm^3
• 极化性: 43.77757 Å^3
• 极化表面积: 66.48 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: 4.87
• LOG S: -6.36
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5