1-[1-(1H-pyrazol-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 694250
• 分子式: C20H26F3N5
• 平均质量: 393.4491496
• 单一同位素质量: 393.21403052
• SMILES: C(c1cc(N2CCN(C3CN(Cc4n[nH]cc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1n[nH]cc1)(F)F
• InChI: InChI=1S/C20H26F3N5/c21-20(22,23)16-3-1-4-18(13-16)27-9-11-28(12-10-27)19-5-2-8-26(15-19)14-17-6-7-24-25-17/h1,3-4,6-7,13,19H,2,5,8-12,14-15H2,(H,24,25)
• InChIKey: NPLRJHFGRYPEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.190958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63160753
• LogD (pH = 7.4): 2.425838
• Log P: 3.400596
• 摩尔折射率: 105.5185 cm^3
• 极化性: 38.86503 Å^3
• 极化表面积: 38.4 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.66
• 极化表面积: 38.4 Å^2
• 可自由旋转的化学键: 4