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

• ChemBase编号: 736281
• 分子式: C22H24F3N3O3
• 平均质量: 435.4394696
• 单一同位素质量: 435.1769763
• SMILES: C(=O)(C(=O)N1CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1)c1occc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H24F3N3O3/c23-22(24,25)16-4-1-5-17(14-16)26-9-11-27(12-10-26)18-6-2-8-28(15-18)21(30)20(29)19-7-3-13-31-19/h1,3-5,7,13-14,18H,2,6,8-12,15H2
• InChIKey: MNRKNDYKBFMSPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -3.96
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.096334
• LogD (pH = 7.4): 3.2175214
• Log P: 3.291441
• 摩尔折射率: 110.0148 cm^3
• 极化性: 40.63851 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4