4-[2-(morpholin-4-yl)-2-oxoethyl]-N-(2-propylphenyl)piperazine-1-carboxamide

• ChemBase编号: 581082
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C(=O)(N1CCN(CC(=O)N2CCOCC2)CC1)Nc1c(CCC)cccc1
• Canonical SMILES: CCCc1ccccc1NC(=O)N1CCN(CC1)CC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N4O3/c1-2-5-17-6-3-4-7-18(17)21-20(26)24-10-8-22(9-11-24)16-19(25)23-12-14-27-15-13-23/h3-4,6-7H,2,5,8-16H2,1H3,(H,21,26)
• InChIKey: WUHQUWGNSIDEJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(morpholin-4-yl)-2-oxoethyl]-N-(2-propylphenyl)piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(morpholin-4-yl)-2-oxoethyl]-N-(2-propylphenyl)piperazine-1-carboxamide
• 别名: 4-(2-morpholin-4-yl-2-oxoethyl)-N-(2-propylphenyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.50758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0869489
• LogD (pH = 7.4): 1.4665272
• Log P: 1.4743334
• 摩尔折射率: 106.4591 cm^3
• 极化性: 40.345722 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.86
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5