5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione

• ChemBase编号: 595264
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCC(CC1)CCc1ccccc1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O3/c1-2-12-24-20(26)18(22-21(24)27)15-19(25)23-13-10-17(11-14-23)9-8-16-6-4-3-5-7-16/h3-7,17-18H,2,8-15H2,1H3,(H,22,27)
• InChIKey: YBCYWUWBDRRCNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-oxo-2-[4-(2-phenylethyl)piperidin-1-yl]ethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-oxo-2-[4-(2-phenylethyl)-1-piperidinyl]ethyl}-3-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.813545
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.380474
• LogD (pH = 7.4): 2.3804579
• Log P: 2.3804743
• 摩尔折射率: 103.3479 cm^3
• 极化性: 40.05277 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.39
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7