ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate

• ChemBase编号: 596362
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C1(CN(C(=O)CN2C(=O)CCC2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCC1=O)Cc1ccccc1F
• InChI: InChI=1S/C21H27FN2O4/c1-2-28-20(27)21(13-16-7-3-4-8-17(16)22)10-6-12-24(15-21)19(26)14-23-11-5-9-18(23)25/h3-4,7-8H,2,5-6,9-15H2,1H3
• InChIKey: PSUDGVFUKLUBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-fluorophenyl)methyl]-1-[2-(2-oxopyrrolidin-1-yl)acetyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-fluorobenzyl)-1-[(2-oxo-1-pyrrolidinyl)acetyl]-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 19.468328
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7712686
• LogD (pH = 7.4): 1.7712686
• Log P: 1.7712686
• 摩尔折射率: 102.0138 cm^3
• 极化性: 39.401493 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -1.78
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5