ethyl 4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]piperidine-1-carboxylate

• ChemBase编号: 787166
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CCN(C(=O)OCC)CC2)cc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C18H22N4O5/c1-2-27-18(26)21-9-7-13(8-10-21)19-16(24)12-3-5-14(6-4-12)22-11-15(23)20-17(22)25/h3-6,13H,2,7-11H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: QCHMFSZXWDETAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[4-(2,4-dioxoimidazolidin-1-yl)benzamido]piperidine-1-carboxylate
• 别名: ethyl 4-{[4-(2,4-dioxoimidazolidin-1-yl)benzoyl]amino}piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2645873
• LogD (pH = 7.4): -0.27366593
• Log P: -0.26447004
• 摩尔折射率: 95.79 cm^3
• 极化性: 36.393875 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -3.14
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5