ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 478921
• 分子式: C22H23F2NO3
• 平均质量: 387.4197264
• 单一同位素质量: 387.16460004
• SMILES: C1(CN(C(=O)c2ccccc2)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccccc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2NO3/c1-2-28-21(27)22(14-17-9-10-18(23)13-19(17)24)11-6-12-25(15-22)20(26)16-7-4-3-5-8-16/h3-5,7-10,13H,2,6,11-12,14-15H2,1H3
• InChIKey: MPYUJBQZYUOXKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-benzoyl-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-benzoyl-3-(2,4-difluorobenzyl)-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: 38.732735 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: 4.54
• LOG S: -4.17
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4