5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 359198
• 分子式: C23H33N3O4
• 平均质量: 415.52582
• 单一同位素质量: 415.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2CCCCC2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C23H33N3O4/c1-2-12-23(21(28)26(22(29)24-23)16-19-9-6-15-30-19)18-10-13-25(14-11-18)20(27)17-7-4-3-5-8-17/h6,9,15,17-18H,2-5,7-8,10-14,16H2,1H3,(H,24,29)
• InChIKey: GPGRVEYKLSVGFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-cyclohexanecarbonylpiperidin-4-yl)-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(cyclohexylcarbonyl)-4-piperidinyl]-3-(2-furylmethyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.2633505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9977899
• LogD (pH = 7.4): 2.997733
• Log P: 2.997792
• 摩尔折射率: 112.2724 cm^3
• 极化性: 43.656487 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.83
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4