ethyl 4-[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 567575
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C2CCN(C(=O)OCC)CC2)CC1)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1
• InChI: InChI=1S/C23H32N4O4/c1-2-31-22(30)27-14-10-19(11-15-27)26-12-8-18(9-13-26)23(20(28)24-21(29)25-23)16-17-6-4-3-5-7-17/h3-7,18-19H,2,8-16H2,1H3,(H2,24,25,28,29)
• InChIKey: ALJIIAZWITXCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(4-benzyl-2,5-dioxoimidazolidin-4-yl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 4-(4-benzyl-2,5-dioxo-4-imidazolidinyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 10.2404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6522768
• LogD (pH = 7.4): -0.07914172
• Log P: 1.2900788
• 摩尔折射率: 116.4873 cm^3
• 极化性: 45.318737 Å^3
• 极化表面积: 90.98 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: 5
• 质子供体: 2
• Log P: 1.57
• LOG S: -4.59
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4