1-(4-ethenylphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea

• ChemBase编号: 827034
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(Nc1ccc(C=C)cc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: C=Cc1ccc(cc1)NC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C17H23N3O2/c1-3-14-7-9-15(10-8-14)18-17(22)19(2)12-13-20-11-5-4-6-16(20)21/h3,7-10H,1,4-6,11-13H2,2H3,(H,18,22)
• InChIKey: FCLGIBSKOUUCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethenylphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• IUPAC传统名: 1-(4-ethenylphenyl)-3-methyl-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
• 别名: N-methyl-N-[2-(2-oxopiperidin-1-yl)ethyl]-N'-(4-vinylphenyl)urea

理论计算性质

JChem

• Acid pKa: 13.549736
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9785752
• LogD (pH = 7.4): 1.978575
• Log P: 1.9785753
• 摩尔折射率: 88.864 cm^3
• 极化性: 33.226048 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.87
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5