ethyl 1-(4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}benzoyl)piperidine-2-carboxylate

• ChemBase编号: 595664
• 分子式: C26H27FN4O4
• 平均质量: 478.5153832
• 单一同位素质量: 478.20163358
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C26H27FN4O4/c1-2-35-26(34)23-8-3-4-13-30(23)25(33)19-9-11-22(12-10-19)31-17-21(16-28-31)29-24(32)15-18-6-5-7-20(27)14-18/h5-7,9-12,14,16-17,23H,2-4,8,13,15H2,1H3,(H,29,32)
• InChIKey: MPFYBXNGOUGFSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(4-{4-[2-(3-fluorophenyl)acetamido]-1H-pyrazol-1-yl}benzoyl)piperidine-2-carboxylate
• IUPAC传统名: ethyl 1-(4-{4-[2-(3-fluorophenyl)acetamido]pyrazol-1-yl}benzoyl)piperidine-2-carboxylate
• 别名: ethyl 1-[4-(4-{[(3-fluorophenyl)acetyl]amino}-1H-pyrazol-1-yl)benzoyl]-2-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.66505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6148076
• LogD (pH = 7.4): 3.614794
• Log P: 3.6148167
• 摩尔折射率: 130.5824 cm^3
• 极化性: 49.169567 Å^3
• 极化表面积: 93.53 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: 4.09
• LOG S: -7.87
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6