1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 479561
• 分子式: C23H29F3N4
• 平均质量: 418.4983696
• 单一同位素质量: 418.23443161
• SMILES: C(c1cc(N2CCN(C3CN(CCc4ncccc4)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)CCc1ccccn1)(F)F
• InChI: InChI=1S/C23H29F3N4/c24-23(25,26)19-5-3-7-21(17-19)29-13-15-30(16-14-29)22-8-4-11-28(18-22)12-9-20-6-1-2-10-27-20/h1-3,5-7,10,17,22H,4,8-9,11-16,18H2
• InChIKey: ZHEUDDWSXSRLRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-{1-[2-(pyridin-2-yl)ethyl]piperidin-3-yl}-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-{1-[2-(2-pyridinyl)ethyl]-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): 0.7268567
• LogD (pH = 7.4): 2.4331303
• Log P: 4.115752
• 摩尔折射率: 114.3736 cm^3
• 极化性: 42.87257 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.64
• LOG S: -3.05
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 6