5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 387371
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2c(OCC=C)cccc2)CC1)C
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)C1(C)NC(=O)NC1=O
• InChI: InChI=1S/C19H25N3O3/c1-3-12-25-16-7-5-4-6-14(16)13-22-10-8-15(9-11-22)19(2)17(23)20-18(24)21-19/h3-7,15H,1,8-13H2,2H3,(H2,20,21,23,24)
• InChIKey: UCZBZRQHLPYPKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[2-(allyloxy)benzyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• Log P: 1.88
• LOG S: -2.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 96.0123 cm^3
• 极化性: 37.189545 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.185189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.73940796
• LogD (pH = 7.4): 1.0315183
• Log P: 1.8737822