1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 459357
• 分子式: C24H34F3N5
• 平均质量: 449.5554696
• 单一同位素质量: 449.27663077
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H34F3N5/c1-18(2)13-20-15-21(29-28-20)16-30-8-4-7-23(17-30)32-11-9-31(10-12-32)22-6-3-5-19(14-22)24(25,26)27/h3,5-6,14-15,18,23H,4,7-13,16-17H2,1-2H3,(H,28,29)
• InChIKey: CEEOKCFMFMFOFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.354641
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.085185
• LogD (pH = 7.4): 3.8784819
• Log P: 4.854267
• 摩尔折射率: 124.3418 cm^3
• 极化性: 46.111744 Å^3
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.57
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 5