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

• ChemBase编号: 647526
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: N1(C(CC(=O)N(Cc2n(ccn2)C)C)C(=O)NCC1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nccn1C)C)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-29-15-13-27-24(29)19-30(2)25(32)17-23-26(33)28-14-16-31(23)18-22(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-13,15,22-23H,14,16-19H2,1-2H3,(H,28,33)
• InChIKey: PYCPGEWDUQFUDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.232496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5817234
• LogD (pH = 7.4): 1.50445
• Log P: 1.8954799
• 摩尔折射率: 128.6928 cm^3
• 极化性: 49.64139 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -2.72
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8