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

• ChemBase编号: 639432
• 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)CN1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O3/c1-3-26-19(24)13-5-4-8-23(11-13)12-14-10-21-22-18(14)16-7-6-15(25-2)9-17(16)20/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,21,22)
• InChIKey: SMWUIZIGKURRQJ-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-3-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxylate
• 别名: ethyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.208107
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51668054
• LogD (pH = 7.4): 2.2790287
• Log P: 2.968653
• 摩尔折射率: 97.4775 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: 3.5
• LOG S: -3.72
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4