1-[1-(adamantan-2-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 388499
• 分子式: C26H36F3N3
• 平均质量: 447.5793496
• 单一同位素质量: 447.28613283
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCN(C1)C1C2CC3CC1CC(C2)C3)(F)F
• InChI: InChI=1S/C26H36F3N3/c27-26(28,29)22-3-1-4-23(16-22)30-7-9-31(10-8-30)24-5-2-6-32(17-24)25-20-12-18-11-19(14-20)15-21(25)13-18/h1,3-4,16,18-21,24-25H,2,5-15,17H2
• InChIKey: UQLHJTKJFRPEKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(adamantan-2-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(adamantan-2-yl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(2-adamantyl)-3-piperidinyl]-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8354527
• LogD (pH = 7.4): 2.2127738
• Log P: 5.4662695
• 摩尔折射率: 123.1909 cm^3
• 极化性: 46.79034 Å^3

Provided by Chembridge

• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 4.91
• LOG S: -5.3