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

• ChemBase编号: 787302
• 分子式: C20H28F2N2O3
• 平均质量: 382.4447264
• 单一同位素质量: 382.20679921
• SMILES: C1(CN(C(=O)NCCCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCCCNC(=O)N1CCCC(C1)(Cc1ccc(cc1F)F)C(=O)OCC
• InChI: InChI=1S/C20H28F2N2O3/c1-3-5-10-23-19(26)24-11-6-9-20(14-24,18(25)27-4-2)13-15-7-8-16(21)12-17(15)22/h7-8,12H,3-6,9-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: HYZBPQWGXZBIKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(butylamino)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.106116
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7826037
• LogD (pH = 7.4): 3.7826042
• Log P: 3.7826042
• 摩尔折射率: 99.0817 cm^3
• 极化性: 37.899647 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.5
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4