2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(cyclohexylmethyl)-2-phenylacetamide

• ChemBase编号: 780189
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCC1CCCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCC1CCCCC1
• InChI: InChI=1S/C23H33N3O3/c1-2-3-14-25-15-16-26(23(29)22(25)28)20(19-12-8-5-9-13-19)21(27)24-17-18-10-6-4-7-11-18/h5,8-9,12-13,18,20H,2-4,6-7,10-11,14-17H2,1H3,(H,24,27)
• InChIKey: ZYEIPVKWKXPGIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(cyclohexylmethyl)-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(cyclohexylmethyl)-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(cyclohexylmethyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.387254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.114871
• LogD (pH = 7.4): 3.114871
• Log P: 3.114871
• 摩尔折射率: 112.4808 cm^3
• 极化性: 43.80174 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.75
• LOG S: -6.03
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8