ethyl 1-[2-(4-propanoylphenoxy)acetyl]piperidine-2-carboxylate

• ChemBase编号: 757861
• 分子式: C19H25NO5
• 平均质量: 347.4055
• 单一同位素质量: 347.17327291
• SMILES: N1(C(=O)COc2ccc(C(=O)CC)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)COc1ccc(cc1)C(=O)CC
• InChI: InChI=1S/C19H25NO5/c1-3-17(21)14-8-10-15(11-9-14)25-13-18(22)20-12-6-5-7-16(20)19(23)24-4-2/h8-11,16H,3-7,12-13H2,1-2H3
• InChIKey: ZLRTZDUGFQRMNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-propanoylphenoxy)acetyl]piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-propanoylphenoxy)acetyl]piperidine-2-carboxylate
• 别名: ethyl 1-[(4-propionylphenoxy)acetyl]piperidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 16.312714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2351584
• LogD (pH = 7.4): 2.2351584
• Log P: 2.2351584
• 摩尔折射率: 92.7407 cm^3
• 极化性: 36.270027 Å^3
• 极化表面积: 72.91 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: 0
• Log P: 3.44
• LOG S: -4.67
• 极化表面积: 72.91 Å^2
• 可自由旋转的化学键: 8