2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide

• ChemBase编号: 530792
• 分子式: C22H33FN4O2
• 平均质量: 404.5214232
• 单一同位素质量: 404.25875454
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCN(c2ccc(cc2)F)CC1)CC(C)(C)C
• Canonical SMILES: O=C(CC1N(CCNC1=O)CC(C)(C)C)NC1CCN(CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H33FN4O2/c1-22(2,3)15-27-13-10-24-21(29)19(27)14-20(28)25-17-8-11-26(12-9-17)18-6-4-16(23)5-7-18/h4-7,17,19H,8-15H2,1-3H3,(H,24,29)(H,25,28)
• InChIKey: XQFZAIGOZIDYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• IUPAC传统名: 2-[1-(2,2-dimethylpropyl)-3-oxopiperazin-2-yl]-N-[1-(4-fluorophenyl)piperidin-4-yl]acetamide
• 别名: 2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[1-(4-fluorophenyl)-4-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.357137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19140075
• LogD (pH = 7.4): 1.7342036
• Log P: 1.9399793
• 摩尔折射率: 112.3791 cm^3
• 极化性: 43.090622 Å^3
• 极化表面积: 64.68 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -2.77
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6