(2S)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine

• ChemBase编号: 466028
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: n1(ncc(c1)CN1[C@H](CN(CC1)C)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: CN1CCN([C@H](C1)c1ccccc1)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN4/c1-24-11-12-25(21(16-24)18-5-3-2-4-6-18)14-17-13-23-26(15-17)20-9-7-19(22)8-10-20/h2-10,13,15,21H,11-12,14,16H2,1H3/t21-/m1/s1
• InChIKey: HFDWVDZIXSWSBS-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
• IUPAC传统名: (2S)-1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine
• 别名: (2S)-1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.272371
• LogD (pH = 7.4): 3.0403903
• Log P: 3.7745228
• 摩尔折射率: 103.5117 cm^3
• 极化性: 40.030106 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.43
• LOG S: -2.82
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4