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

• ChemBase编号: 608531
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: C1(CN(C(=O)CN2C(=O)CCCC2)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)CN1CCCCC1=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O4/c1-2-29-21(28)22(14-17-7-9-18(23)10-8-17)11-5-13-25(16-22)20(27)15-24-12-4-3-6-19(24)26/h7-10H,2-6,11-16H2,1H3
• InChIKey: IBGUIAVHYYANHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.468338
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2158372
• LogD (pH = 7.4): 2.2158372
• Log P: 2.2158372
• 摩尔折射率: 106.6148 cm^3
• 极化性: 41.23285 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: 3.77
• LOG S: -2.83
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5