1-(2,5-di-tert-butylphenyl)-3-(2-oxopiperidin-3-yl)urea

• ChemBase编号: 428161
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(NC(=O)NC2C(=O)NCCC2)c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C(C)(C)C)C(C)(C)C)NC1CCCNC1=O
• InChI: InChI=1S/C20H31N3O2/c1-19(2,3)13-9-10-14(20(4,5)6)16(12-13)23-18(25)22-15-8-7-11-21-17(15)24/h9-10,12,15H,7-8,11H2,1-6H3,(H,21,24)(H2,22,23,25)
• InChIKey: IOTAVAXUTHWQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.356634
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 3.7036698
• LogD (pH = 7.4): 3.7036693
• Log P: 3.7036698
• 摩尔折射率: 101.916 cm^3
• 极化性: 38.761505 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.24
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4