ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 381291
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)CC1NC(=O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1CCC(=O)N1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O5/c1-3-29-21(27)22(15-16-4-7-18(28-2)8-5-16)10-12-24(13-11-22)20(26)14-17-6-9-19(25)23-17/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,23,25)
• InChIKey: PMWJZQCVNUFDSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[(5-oxo-2-pyrrolidinyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.044837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3880914
• LogD (pH = 7.4): 1.3880916
• Log P: 1.3880917
• 摩尔折射率: 107.8875 cm^3
• 极化性: 42.22521 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: 1.11
• LOG S: -1.24
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5