ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 551052
• 分子式: C21H25F2N3O3
• 平均质量: 405.4383064
• 单一同位素质量: 405.18639812
• SMILES: c1(C(=O)N2CC(C(=O)OCC)(Cc3c(cc(cc3)F)F)CCC2)cn(nc1)CC
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1cnn(c1)CC)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H25F2N3O3/c1-3-26-13-16(12-24-26)19(27)25-9-5-8-21(14-25,20(28)29-4-2)11-15-6-7-17(22)10-18(15)23/h6-7,10,12-13H,3-5,8-9,11,14H2,1-2H3
• InChIKey: RCTIRKUXQUANRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-ethyl-1H-pyrazole-4-carbonyl)piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2,4-difluorophenyl)methyl]-1-(1-ethylpyrazole-4-carbonyl)piperidine-3-carboxylate
• 别名: ethyl 3-(2,4-difluorobenzyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2074044
• LogD (pH = 7.4): 3.207417
• Log P: 3.2074172
• 摩尔折射率: 115.9572 cm^3
• 极化性: 39.227634 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.7
• LOG S: -3.96
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4