4-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-5-methanesulfonyl-2-methylpyrimidine

• ChemBase编号: 744354
• 分子式: C17H21FN4O2S
• 平均质量: 364.4376432
• 单一同位素质量: 364.13692515
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C17H21FN4O2S/c1-13-19-11-16(25(2,23)24)17(20-13)22-9-7-21(8-10-22)12-14-3-5-15(18)6-4-14/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: YDDVTLXRFIIZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-5-methanesulfonyl-2-methylpyrimidine
• IUPAC传统名: 4-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-5-methanesulfonyl-2-methylpyrimidine
• 别名: 4-[4-(4-fluorobenzyl)piperazin-1-yl]-2-methyl-5-(methylsulfonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544703
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.854559
• LogD (pH = 7.4): 1.9390932
• Log P: 1.9402845
• 摩尔折射率: 96.9715 cm^3
• 极化性: 36.726414 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -3.01
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4