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

• ChemBase编号: 640147
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NC1CCCC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NC1CCCC1
• InChI: InChI=1S/C21H29N3O3/c1-2-3-13-23-14-15-24(21(27)20(23)26)18(16-9-5-4-6-10-16)19(25)22-17-11-7-8-12-17/h4-6,9-10,17-18H,2-3,7-8,11-15H2,1H3,(H,22,25)
• InChIKey: JZDFSFVVYVUNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.199391
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3552895
• LogD (pH = 7.4): 2.3552895
• Log P: 2.3552895
• 摩尔折射率: 103.149 cm^3
• 极化性: 40.123394 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -4.98
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7