ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate

• ChemBase编号: 411938
• 分子式: C21H27FN2O4
• 平均质量: 390.4484832
• 单一同位素质量: 390.19548557
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2cc(F)ccc2)CC1)CC1NC(=O)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CC1CCC(=O)N1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H27FN2O4/c1-2-28-20(27)21(14-15-4-3-5-16(22)12-15)8-10-24(11-9-21)19(26)13-17-6-7-18(25)23-17/h3-5,12,17H,2,6-11,13-14H2,1H3,(H,23,25)
• InChIKey: BSFJSJQAMODIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-fluorophenyl)methyl]-1-[2-(5-oxopyrrolidin-2-yl)acetyl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-fluorobenzyl)-1-[(5-oxo-2-pyrrolidinyl)acetyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.983682
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6884646
• LogD (pH = 7.4): 1.6884648
• Log P: 1.6884649
• 摩尔折射率: 101.6407 cm^3
• 极化性: 39.401585 Å^3
• 极化表面积: 75.71 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: 1
• Log P: 1.34
• LOG S: -2.13
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5