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

• ChemBase编号: 431710
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: C(=O)(c1c(ncnc1)C)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C17H19FN4O/c1-13-16(10-19-12-20-13)17(23)22-7-5-21(6-8-22)11-14-3-2-4-15(18)9-14/h2-4,9-10,12H,5-8,11H2,1H3
• InChIKey: YTJTVJFEYVOCGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57342577
• LogD (pH = 7.4): 1.1763904
• Log P: 1.1933926
• 摩尔折射率: 87.0647 cm^3
• 极化性: 32.411232 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3