N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)butanediamide

• ChemBase编号: 534557
• 分子式: C17H24FN3O4S
• 平均质量: 385.4535632
• 单一同位素质量: 385.14715548
• SMILES: S(=O)(=O)(N1CCC(NC(=O)CCC(=O)Nc2c(ccc(c2)C)F)CC1)C
• Canonical SMILES: O=C(NC1CCN(CC1)S(=O)(=O)C)CCC(=O)Nc1cc(C)ccc1F
• InChI: InChI=1S/C17H24FN3O4S/c1-12-3-4-14(18)15(11-12)20-17(23)6-5-16(22)19-13-7-9-21(10-8-13)26(2,24)25/h3-4,11,13H,5-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: UQDQZHKJMIJUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)butanediamide
• IUPAC传统名: N'-(2-fluoro-5-methylphenyl)-N-(1-methanesulfonylpiperidin-4-yl)succinamide
• 别名: N-(2-fluoro-5-methylphenyl)-N'-[1-(methylsulfonyl)piperidin-4-yl]succinamide

理论计算性质

JChem

• Acid pKa: 11.957796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.14258522
• LogD (pH = 7.4): -0.14259644
• Log P: -0.14258501
• 摩尔折射率: 97.1141 cm^3
• 极化性: 37.291832 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 0.04
• LOG S: -3.36
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 5