ethyl 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate

• ChemBase编号: 386298
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C18H21F2N3O2/c1-2-25-18(24)16-5-3-4-8-23(16)11-12-10-21-22-17(12)14-7-6-13(19)9-15(14)20/h6-7,9-10,16H,2-5,8,11H2,1H3,(H,21,22)
• InChIKey: XKAATVUQLHQLOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7854872
• LogD (pH = 7.4): 3.5525532
• Log P: 3.580314
• 摩尔折射率: 90.9747 cm^3
• 极化性: 35.560993 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -3.98
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4