ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 751693
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C1(=O)NC(CC(=O)N2CCC(C(=O)OCC)(Cc3ccc(cc3)OC)CC2)c2c1cccc2
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H30N2O5/c1-3-33-25(31)26(17-18-8-10-19(32-2)11-9-18)12-14-28(15-13-26)23(29)16-22-20-6-4-5-7-21(20)24(30)27-22/h4-11,22H,3,12-17H2,1-2H3,(H,27,30)
• InChIKey: OYXNOHBMLFJLQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.245778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7664902
• LogD (pH = 7.4): 2.7664905
• Log P: 2.7664905
• 摩尔折射率: 124.2173 cm^3
• 极化性: 47.895 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: 2.66
• LOG S: -3.82
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5