5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2-methylpyrimidin-4-ol

• ChemBase编号: 681389
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(C(=O)N2CCN(CC2)CCCOc2ccc(F)cc2)c(nc(nc1)C)O
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C19H23FN4O3/c1-14-21-13-17(18(25)22-14)19(26)24-10-8-23(9-11-24)7-2-12-27-16-5-3-15(20)4-6-16/h3-6,13H,2,7-12H2,1H3,(H,21,22,25)
• InChIKey: GDPVAWUYIJUWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2-methylpyrimidin-4-ol
• IUPAC传统名: 5-{4-[3-(4-fluorophenoxy)propyl]piperazine-1-carbonyl}-2-methylpyrimidin-4-ol
• 别名: 5-({4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}carbonyl)-2-methylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.939136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2914435
• LogD (pH = 7.4): 2.378631
• Log P: 2.446505
• 摩尔折射率: 100.197 cm^3
• 极化性: 37.43453 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.74
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6