2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 824656
• 分子式: C23H30F3N5O
• 平均质量: 449.5124096
• 单一同位素质量: 449.24024527
• SMILES: n1(nc(cc1C)C)CC(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H30F3N5O/c1-17-13-18(2)31(27-17)16-22(32)30-8-4-7-21(15-30)29-11-9-28(10-12-29)20-6-3-5-19(14-20)23(24,25)26/h3,5-6,13-14,21H,4,7-12,15-16H2,1-2H3
• InChIKey: IVDDMCHKJPCWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-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): 0.89487886
• LogD (pH = 7.4): 2.5594375
• Log P: 2.9507275
• 摩尔折射率: 130.1554 cm^3
• 极化性: 43.95752 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 3.41
• LOG S: -5.32
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4