1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione

• ChemBase编号: 365683
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: C(=O)(N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O2/c25-24(26,27)19-8-4-9-20(16-19)28-12-14-29(15-13-28)21-10-5-11-30(17-21)23(32)22(31)18-6-2-1-3-7-18/h1-4,6-9,16,21H,5,10-15,17H2
• InChIKey: PEQSYASNOFWUJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethane-1,2-dione
• 别名: 2-oxo-1-phenyl-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9552875
• LogD (pH = 7.4): 4.1425962
• Log P: 4.2311945
• 摩尔折射率: 117.6239 cm^3
• 极化性: 43.64674 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.55
• LOG S: -5.18
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4