1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 467736
• 分子式: C24H34F3N5
• 平均质量: 449.5554696
• 单一同位素质量: 449.27663077
• SMILES: c1(c(n(nc1C)CC)C)CN1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H34F3N5/c1-4-32-19(3)23(18(2)28-32)17-29-10-6-9-22(16-29)31-13-11-30(12-14-31)21-8-5-7-20(15-21)24(25,26)27/h5,7-8,15,22H,4,6,9-14,16-17H2,1-3H3
• InChIKey: RVZLDVHIPVOFGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1-ethyl-3,5-dimethyl-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): 0.8559016
• LogD (pH = 7.4): 2.596888
• Log P: 4.1305394
• 摩尔折射率: 135.7465 cm^3
• 极化性: 45.9563 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: 4.17
• LOG S: -5.05
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4