5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-propylpyrimidine

• ChemBase编号: 600085
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: C(=O)(c1c(ncnc1)CCC)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O/c1-2-4-18-17(12-21-14-22-18)19(25)24-9-7-23(8-10-24)13-15-5-3-6-16(20)11-15/h3,5-6,11-12,14H,2,4,7-10,13H2,1H3
• InChIKey: CYOPDYOCNUKKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-propylpyrimidine
• IUPAC传统名: 5-{4-[(3-fluorophenyl)methyl]piperazine-1-carbonyl}-4-propylpyrimidine
• 别名: 5-{[4-(3-fluorobenzyl)-1-piperazinyl]carbonyl}-4-propylpyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7217066
• LogD (pH = 7.4): 2.3216548
• Log P: 2.3384972
• 摩尔折射率: 96.2926 cm^3
• 极化性: 36.08299 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.45
• LOG S: -2.94
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5