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

• ChemBase编号: 552703
• 分子式: C23H32F3N5
• 平均质量: 435.5288896
• 单一同位素质量: 435.26098071
• SMILES: n1(ncc(c1)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)C(C)C
• Canonical SMILES: CC(n1ncc(c1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H32F3N5/c1-18(2)31-16-19(14-27-31)15-28-8-4-7-22(17-28)30-11-9-29(10-12-30)21-6-3-5-20(13-21)23(24,25)26/h3,5-6,13-14,16,18,22H,4,7-12,15,17H2,1-2H3
• InChIKey: XKZFVQHJIVWCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-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): 1.1810708
• LogD (pH = 7.4): 2.9746644
• Log P: 4.216183
• 摩尔折射率: 130.4241 cm^3
• 极化性: 44.277176 Å^3
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.71
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4