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

• ChemBase编号: 561571
• 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)CN1C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1Cc1c[nH]nc1c1ccc(cc1F)OC
• InChI: InChI=1S/C19H24FN3O3/c1-3-26-19(24)17-6-4-5-9-23(17)12-13-11-21-22-18(13)15-8-7-14(25-2)10-16(15)20/h7-8,10-11,17H,3-6,9,12H2,1-2H3,(H,21,22)
• InChIKey: ZRFWHQXSGBGWLE-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-2-carboxylate
• IUPAC传统名: ethyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-2-carboxylate
• 别名: ethyl 1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.207869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.437668
• LogD (pH = 7.4): 3.2484915
• Log P: 3.2799406
• 摩尔折射率: 97.2215 cm^3
• 极化性: 38.39752 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: 3.81
• LOG S: -3.52
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4