ethyl 3-benzyl-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 437856
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C1(CN(C(=O)NCCC(=O)OCC)CCC1)(C(=O)OCC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCCC(=O)OCC)Cc1ccccc1
• InChI: InChI=1S/C21H30N2O5/c1-3-27-18(24)11-13-22-20(26)23-14-8-12-21(16-23,19(25)28-4-2)15-17-9-6-5-7-10-17/h5-7,9-10H,3-4,8,11-16H2,1-2H3,(H,22,26)
• InChIKey: WUHIOXYLKFUGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-benzyl-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-benzyl-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-benzyl-1-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.272779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3909993
• LogD (pH = 7.4): 2.3909996
• Log P: 2.3909996
• 摩尔折射率: 105.077 cm^3
• 极化性: 41.126217 Å^3
• 极化表面积: 84.94 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: 1
• Log P: 4.2
• LOG S: -5.47
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6