ethyl 4-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate

• ChemBase编号: 485282
• 分子式: C20H26F2N4O2
• 平均质量: 392.4428464
• 单一同位素质量: 392.20238253
• SMILES: n1(c(c(cn1)C(NC1CCN(C(=O)OCC)CC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C20H26F2N4O2/c1-4-28-20(27)25-9-7-16(8-10-25)24-13(2)17-12-23-26(14(17)3)19-6-5-15(21)11-18(19)22/h5-6,11-13,16,24H,4,7-10H2,1-3H3
• InChIKey: DVVKJGOAKSITRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)piperidine-1-carboxylate
• 别名: ethyl 4-({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.39232013
• LogD (pH = 7.4): 0.84015113
• Log P: 2.7487528
• 摩尔折射率: 103.7635 cm^3
• 极化性: 39.649387 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.48
• LOG S: -5.82
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4