1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 377455
• 分子式: C22H28F3N5O
• 平均质量: 435.4858296
• 单一同位素质量: 435.2245952
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(c1nn(c(c1)C)C)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5O/c1-16-13-20(26-27(16)2)21(31)30-8-4-7-19(15-30)29-11-9-28(10-12-29)18-6-3-5-17(14-18)22(23,24)25/h3,5-6,13-14,19H,4,7-12,15H2,1-2H3
• InChIKey: GPMKZWQMJRPEME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-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): 1.5405636
• LogD (pH = 7.4): 3.1092849
• Log P: 3.3848073
• 摩尔折射率: 126.3635 cm^3
• 极化性: 41.937073 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.75
• LOG S: -5.48
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3