4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

• ChemBase编号: 778598
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(c(C(=O)O)cncn1)N1CCN(CC1)CCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)c1ncncc1C(=O)O
• InChI: InChI=1S/C18H21FN4O3/c19-14-2-4-15(5-3-14)26-11-1-6-22-7-9-23(10-8-22)17-16(18(24)25)12-20-13-21-17/h2-5,12-13H,1,6-11H2,(H,24,25)
• InChIKey: JDBRAORTTKQKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• IUPAC传统名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}pyrimidine-5-carboxylic acid
• 别名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}pyrimidine-5-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.2622902
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.58992827
• LogD (pH = 7.4): -0.7210971
• Log P: -0.5136845
• 摩尔折射率: 96.4047 cm^3
• 极化性: 35.697525 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.41
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7