ethyl 1-(4-acetamidobenzoyl)-4-(2-methoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 362075
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: C(=O)(N1CCC(C(=O)OCC)(CC1)CCOC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COCCC1(CCN(CC1)C(=O)c1ccc(cc1)NC(=O)C)C(=O)OCC
• InChI: InChI=1S/C20H28N2O5/c1-4-27-19(25)20(11-14-26-3)9-12-22(13-10-20)18(24)16-5-7-17(8-6-16)21-15(2)23/h5-8H,4,9-14H2,1-3H3,(H,21,23)
• InChIKey: HQIOXBVSZAJSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-acetamidobenzoyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(4-acetamidobenzoyl)-4-(2-methoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[4-(acetylamino)benzoyl]-4-(2-methoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.757177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2917919
• LogD (pH = 7.4): 1.2917919
• Log P: 1.2917922
• 摩尔折射率: 103.4743 cm^3
• 极化性: 39.067055 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.03
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5