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

• ChemBase编号: 534531
• 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)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C20H24FN3O4/c1-3-28-20(26)18-15(10-22-23-18)12-24-8-4-5-14(11-24)19(25)13-6-7-17(27-2)16(21)9-13/h6-7,9-10,14H,3-5,8,11-12H2,1-2H3,(H,22,23)
• InChIKey: QIPNBYQTMLHSRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.965553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.72947
• LogD (pH = 7.4): 2.6849117
• Log P: 2.7332497
• 摩尔折射率: 103.4146 cm^3
• 极化性: 38.988743 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: 3.34
• LOG S: -3.02
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 5