ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate

• ChemBase编号: 859159
• 分子式: C21H28F2N2O5
• 平均质量: 426.4542264
• 单一同位素质量: 426.19662845
• SMILES: C1(CN(C(=O)NCCC(=O)OCC)CCC1)(C(=O)OCC)Cc1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)NCCC(=O)OCC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H28F2N2O5/c1-3-29-18(26)8-10-24-20(28)25-11-5-9-21(14-25,19(27)30-4-2)13-15-6-7-16(22)12-17(15)23/h6-7,12H,3-5,8-11,13-14H2,1-2H3,(H,24,28)
• InChIKey: KSMJPAMVDDGKNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-[(3-ethoxy-3-oxopropyl)carbamoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-{[(3-ethoxy-3-oxopropyl)amino]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 13.972577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.676403
• LogD (pH = 7.4): 2.6764033
• Log P: 2.6764033
• 摩尔折射率: 105.5098 cm^3
• 极化性: 40.60657 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.48
• LOG S: -5.9
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6