ethyl 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 522266
• 分子式: C20H24FN3O4
• 平均质量: 389.4206632
• 单一同位素质量: 389.17508448
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C20H24FN3O4/c1-3-28-20(26)18-14(10-22-23-18)12-24-8-4-5-13(11-24)19(25)16-9-15(21)6-7-17(16)27-2/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: ZSCVFRVAHSJSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: ethyl 4-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• 别名: ethyl 4-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.965504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9027988
• LogD (pH = 7.4): 2.701584
• Log P: 2.7332497
• 摩尔折射率: 103.4146 cm^3
• 极化性: 38.99077 Å^3
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.54
• LOG S: -3.14
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5