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

• ChemBase编号: 680182
• 分子式: C17H22FNO3
• 平均质量: 307.3598832
• 单一同位素质量: 307.15837179
• SMILES: C1(CN(C(=O)C)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H22FNO3/c1-3-22-16(21)17(9-4-10-19(12-17)13(2)20)11-14-5-7-15(18)8-6-14/h5-8H,3-4,9-12H2,1-2H3
• InChIKey: AVSQPWYTBDSNJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4258728
• LogD (pH = 7.4): 2.4258728
• Log P: 2.4258728
• 摩尔折射率: 81.4183 cm^3
• 极化性: 31.519531 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -2.71
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 3