3-(2,5-di-tert-butylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase编号: 571818
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: c1(NC(=O)NCCCN2CC(=O)NCC2)c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C(C)(C)C)C(C)(C)C)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C22H36N4O2/c1-21(2,3)16-8-9-17(22(4,5)6)18(14-16)25-20(28)24-10-7-12-26-13-11-23-19(27)15-26/h8-9,14H,7,10-13,15H2,1-6H3,(H,23,27)(H2,24,25,28)
• InChIKey: XRQPNRYZNNZELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-di-tert-butylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC传统名: 3-(2,5-di-tert-butylphenyl)-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• 别名: N-(2,5-di-tert-butylphenyl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.436151
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1785712
• LogD (pH = 7.4): 2.9637487
• Log P: 2.9929953
• 摩尔折射率: 115.5452 cm^3
• 极化性: 43.972054 Å^3
• 极化表面积: 73.47 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: 3
• Log P: 3.0
• LOG S: -4.59
• 极化表面积: 73.47 Å^2
• 可自由旋转的化学键: 7