1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine

• ChemBase编号: 758549
• 分子式: C27H34FN5
• 平均质量: 447.5907632
• 单一同位素质量: 447.27982433
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C27H34FN5/c1-21-5-3-8-26(17-21)33-20-23(27(29-33)22-6-4-7-24(28)18-22)19-31-13-15-32(16-14-31)25-9-11-30(2)12-10-25/h3-8,17-18,20,25H,9-16,19H2,1-2H3
• InChIKey: FNTOPBRRVPWDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• IUPAC传统名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(1-methylpiperidin-4-yl)piperazine
• 别名: 1-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1-methyl-4-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9813846
• LogD (pH = 7.4): 2.1990185
• Log P: 4.5635858
• 摩尔折射率: 134.4854 cm^3
• 极化性: 53.206093 Å^3
• 极化表面积: 27.54 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: 5
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.96
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5