ethyl 1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate

• ChemBase编号: 734836
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCC(C(=O)OCC)(CC1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCc2ccccc2)CCN(CC1)C(=O)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C23H31N3O5/c1-2-31-21(29)23(12-6-9-17-7-4-3-5-8-17)13-15-26(16-14-23)19(27)11-10-18-20(28)25-22(30)24-18/h3-5,7-8,18H,2,6,9-16H2,1H3,(H2,24,25,28,30)
• InChIKey: SEHYBNSTLVEPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[3-(2,5-dioxoimidazolidin-4-yl)propanoyl]-4-(3-phenylpropyl)piperidine-4-carboxylate
• 别名: ethyl 1-[3-(2,5-dioxo-4-imidazolidinyl)propanoyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 9.636574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0051079
• LogD (pH = 7.4): 2.0026567
• Log P: 2.0051396
• 摩尔折射率: 114.2446 cm^3
• 极化性: 44.540066 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -4.35
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 8