1-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 577800
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: C(c1cc(N2CCN(C3CN(Cc4cocc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)Cc1cocc1)(F)F
• InChI: InChI=1S/C21H26F3N3O/c22-21(23,24)18-3-1-4-19(13-18)26-8-10-27(11-9-26)20-5-2-7-25(15-20)14-17-6-12-28-16-17/h1,3-4,6,12-13,16,20H,2,5,7-11,14-15H2
• InChIKey: CGBINKYREGUYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(furan-3-ylmethyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-furylmethyl)-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): 1.0383087
• LogD (pH = 7.4): 2.8118055
• Log P: 4.155185
• 摩尔折射率: 104.8667 cm^3
• 极化性: 38.91684 Å^3
• 极化表面积: 22.86 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: 4.12
• LOG S: -3.29
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4