ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 862092
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: N1(C(=O)CCCC1)CC(=O)N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CN1CCCCC1=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C23H32N2O5/c1-3-30-22(28)23(16-18-7-9-19(29-2)10-8-18)11-14-24(15-12-23)21(27)17-25-13-5-4-6-20(25)26/h7-10H,3-6,11-17H2,1-2H3
• InChIKey: HMAHDTAETTVLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(2-oxo-1-piperidinyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.47865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7595565
• LogD (pH = 7.4): 1.7595565
• Log P: 1.7595565
• 摩尔折射率: 113.0156 cm^3
• 极化性: 44.060898 Å^3
• 极化表面积: 76.15 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: 2.38
• LOG S: -1.46
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5