1-cyclohexyl-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine

• ChemBase编号: 666121
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C21H27FN4O2/c22-16-5-4-8-19(13-16)28-15-17-14-20(24-23-17)21(27)26-11-9-25(10-12-26)18-6-2-1-3-7-18/h4-5,8,13-14,18H,1-3,6-7,9-12,15H2,(H,23,24)
• InChIKey: BRQPNHWHAQBEOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• IUPAC传统名: 1-cyclohexyl-4-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]piperazine
• 别名: 1-cyclohexyl-4-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 10.083995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91020846
• LogD (pH = 7.4): 2.6511235
• Log P: 3.2371676
• 摩尔折射率: 106.4792 cm^3
• 极化性: 40.25307 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -4.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5