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

• ChemBase编号: 528521
• 分子式: C19H23F2N3O2
• 平均质量: 363.4016264
• 单一同位素质量: 363.17583343
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1C(CC(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)CC1CCCCN1Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C19H23F2N3O2/c1-2-26-18(25)10-15-5-3-4-8-24(15)12-13-11-22-23-19(13)16-7-6-14(20)9-17(16)21/h6-7,9,11,15H,2-5,8,10,12H2,1H3,(H,22,23)
• InChIKey: YFFWHUPCDKHYMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0579581
• LogD (pH = 7.4): 2.831774
• Log P: 3.6651373
• 摩尔折射率: 95.599 cm^3
• 极化性: 37.395226 Å^3
• 极化表面积: 58.22 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: 4
• 质子供体: 1
• Log P: 4.21
• LOG S: -4.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5