2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 603979
• 分子式: C23H33N5O3
• 平均质量: 427.53982
• 单一同位素质量: 427.25833994
• SMILES: C(C(=O)N(Cc1n(ccn1)C)C(C)C)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C23H33N5O3/c1-5-31-19-8-6-18(7-9-19)15-27-13-11-25-23(30)20(27)14-22(29)28(17(2)3)16-21-24-10-12-26(21)4/h6-10,12,17,20H,5,11,13-16H2,1-4H3,(H,25,30)
• InChIKey: GYOKJJOQZFKIME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.941283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1885397
• LogD (pH = 7.4): 1.0402068
• Log P: 1.0805615
• 摩尔折射率: 119.7504 cm^3
• 极化性: 46.330956 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -1.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6