ethyl 1-benzoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 437873
• 分子式: C22H24FNO3
• 平均质量: 369.4292632
• 单一同位素质量: 369.17402185
• SMILES: C1(CN(C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(F)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FNO3/c1-2-27-21(26)22(15-18-11-6-7-12-19(18)23)13-8-14-24(16-22)20(25)17-9-4-3-5-10-17/h3-7,9-12H,2,8,13-16H2,1H3
• InChIKey: POWHXSGYRNCNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-benzoyl-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-benzoyl-3-(2-fluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.280047
• LogD (pH = 7.4): 4.2800474
• Log P: 4.2800474
• 摩尔折射率: 102.0888 cm^3
• 极化性: 39.0252 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.4
• LOG S: -4.03
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4