1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 693479
• 分子式: C23H28F3N3O2
• 平均质量: 435.4825296
• 单一同位素质量: 435.21336181
• SMILES: c1(C(=O)N2CC(N3CCN(c4cc(C(F)(F)F)ccc4)CC3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H28F3N3O2/c1-16-13-21(17(2)31-16)22(30)29-8-4-7-20(15-29)28-11-9-27(10-12-28)19-6-3-5-18(14-19)23(24,25)26/h3,5-6,13-14,20H,4,7-12,15H2,1-2H3
• InChIKey: PRTGPHXDLJKNBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0636556
• LogD (pH = 7.4): 3.6339142
• Log P: 3.9109037
• 摩尔折射率: 115.4952 cm^3
• 极化性: 41.9905 Å^3
• 极化表面积: 39.93 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: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.41
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3