4-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 577166
• 分子式: C19H22FN5O3
• 平均质量: 387.4080832
• 单一同位素质量: 387.17066781
• SMILES: c1(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCN(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H22FN5O3/c20-15-3-1-2-14(12-15)17-16(13-21-22-17)18(26)23-4-6-24(7-5-23)19(27)25-8-10-28-11-9-25/h1-3,12-13H,4-11H2,(H,21,22)
• InChIKey: HGCWWINMQRACJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-1-carbonyl}morpholine
• IUPAC传统名: 4-{4-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]piperazine-1-carbonyl}morpholine
• 别名: 4-[(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 10.543177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7204932
• LogD (pH = 7.4): 0.7202097
• Log P: 0.7205199
• 摩尔折射率: 101.4637 cm^3
• 极化性: 38.796986 Å^3
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -3.16
• 极化表面积: 81.77 Å^2
• 可自由旋转的化学键: 2