2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide

• ChemBase编号: 407419
• 分子式: C27H28FN3O2
• 平均质量: 445.5285232
• 单一同位素质量: 445.21655537
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(F)ccc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1CC(c1ccccc1)c1ccccc1)NCc1cccc(c1)F
• InChI: InChI=1S/C27H28FN3O2/c28-23-13-7-8-20(16-23)18-30-26(32)17-25-27(33)29-14-15-31(25)19-24(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-13,16,24-25H,14-15,17-19H2,(H,29,33)(H,30,32)
• InChIKey: HHWUYJVERRKZKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
• 别名: 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-(3-fluorobenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.676833
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6689324
• LogD (pH = 7.4): 3.2958481
• Log P: 3.6361332
• 摩尔折射率: 126.834 cm^3
• 极化性: 48.871815 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -3.36
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 8