3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 763271
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CC2CC(NC(C2)(C)C)(C)C)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(N1CCNC(=O)C1c1ccc(cc1)F)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H30FN3O2/c1-20(2)12-14(13-21(3,4)24-20)11-17(26)25-10-9-23-19(27)18(25)15-5-7-16(22)8-6-15/h5-8,14,18,24H,9-13H2,1-4H3,(H,23,27)
• InChIKey: BTEICSVJMPWXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-[(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 13.647801
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3269187
• LogD (pH = 7.4): -0.90394884
• Log P: 1.9058697
• 摩尔折射率: 102.7888 cm^3
• 极化性: 40.09807 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.68
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3