1-{1-[3-(1H-pyrazol-1-yl)propyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 725484
• 分子式: C22H30F3N5
• 平均质量: 421.5023096
• 单一同位素质量: 421.24533065
• SMILES: C(c1cc(N2CCN(C3CN(CCCn4nccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCCn1cccn1)(F)F
• InChI: InChI=1S/C22H30F3N5/c23-22(24,25)19-5-1-6-20(17-19)28-13-15-29(16-14-28)21-7-2-9-27(18-21)10-4-12-30-11-3-8-26-30/h1,3,5-6,8,11,17,21H,2,4,7,9-10,12-16,18H2
• InChIKey: JWLKDDYQFIWICX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.00965536
• LogD (pH = 7.4): 1.377387
• Log P: 3.5800076
• 摩尔折射率: 125.5985 cm^3
• 极化性: 42.450058 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6