1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 737970
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN5O/c1-24-8-6-17(7-9-24)25-10-12-26(13-11-25)20(27)19-14-18(22-23-19)15-2-4-16(21)5-3-15/h2-5,14,17H,6-13H2,1H3,(H,22,23)
• InChIKey: KPNYSLGMXFYSJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• Acid pKa: 9.577794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.228282
• LogD (pH = 7.4): -0.17219347
• Log P: 1.0518653
• 摩尔折射率: 104.9765 cm^3
• 极化性: 40.583157 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.49
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 3