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

• ChemBase编号: 506098
• 分子式: C22H23F2NO3
• 平均质量: 387.4197264
• 单一同位素质量: 387.16460004
• SMILES: C1(CN(C(=O)c2ccc(cc2)F)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H23F2NO3/c1-2-28-21(27)22(14-16-4-8-18(23)9-5-16)12-3-13-25(15-22)20(26)17-6-10-19(24)11-7-17/h4-11H,2-3,12-15H2,1H3
• InChIKey: AYKSMALOVUXRBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-(4-fluorobenzoyl)-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): 4.422749
• LogD (pH = 7.4): 4.422749
• Log P: 4.422749
• 摩尔折射率: 102.3052 cm^3
• 极化性: 38.732788 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: 4.62
• LOG S: -4.4
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4