N-(2,6-dimethylphenyl)-4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidine-1-carboxamide

• ChemBase编号: 408502
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)Nc2c(cccc2C)C)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C20H28N4O3/c1-4-10-20(17(25)22-18(26)23-20)15-8-11-24(12-9-15)19(27)21-16-13(2)6-5-7-14(16)3/h5-7,15H,4,8-12H2,1-3H3,(H,21,27)(H2,22,23,25,26)
• InChIKey: XFVUEMBTWHNJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,6-dimethylphenyl)-4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2,6-dimethylphenyl)-4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidine-1-carboxamide
• 别名: N-(2,6-dimethylphenyl)-4-(2,5-dioxo-4-propylimidazolidin-4-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.171564
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8104265
• LogD (pH = 7.4): 2.8097098
• Log P: 2.8104358
• 摩尔折射率: 104.3842 cm^3
• 极化性: 39.273785 Å^3
• 极化表面积: 90.54 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: 3
• 质子供体: 3
• Log P: 2.59
• LOG S: -4.13
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4