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

• ChemBase编号: 319680
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O3/c1-3-26-19(24)13-6-8-23(9-7-13)12-14-11-21-22-18(14)16-5-4-15(25-2)10-17(16)20/h4-5,10-11,13H,3,6-9,12H2,1-2H3,(H,21,22)
• InChIKey: WWNMKEODDIFOQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208111
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7254296
• LogD (pH = 7.4): 2.4000282
• Log P: 2.8127456
• 摩尔折射率: 97.6315 cm^3
• 极化性: 38.397522 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.71
• LOG S: -3.67
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4