N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide

• ChemBase编号: 495716
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: N1(c2c(NC(=O)C(=O)Nc3cc(F)ccc3)cc(C(=O)N)cc2)C(C)CCCC1
• Canonical SMILES: Fc1cccc(c1)NC(=O)C(=O)Nc1cc(ccc1N1CCCCC1C)C(=O)N
• InChI: InChI=1S/C21H23FN4O3/c1-13-5-2-3-10-26(13)18-9-8-14(19(23)27)11-17(18)25-21(29)20(28)24-16-7-4-6-15(22)12-16/h4,6-9,11-13H,2-3,5,10H2,1H3,(H2,23,27)(H,24,28)(H,25,29)
• InChIKey: BMVVMHLQKWZLDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide
• IUPAC传统名: N-[5-carbamoyl-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide
• 别名: N-[5-(aminocarbonyl)-2-(2-methylpiperidin-1-yl)phenyl]-N'-(3-fluorophenyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.554636
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.972363
• LogD (pH = 7.4): 2.9728804
• Log P: 2.9731796
• 摩尔折射率: 111.2774 cm^3
• 极化性: 40.0056 Å^3
• 极化表面积: 104.53 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: 3
• 质子供体: 3
• Log P: 2.2
• LOG S: -3.98
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 5