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

• ChemBase编号: 436446
• 分子式: C16H22F3N3
• 平均质量: 313.3611896
• 单一同位素质量: 313.17658238
• SMILES: C(c1cc(N2CCN(CC2)C2CNCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)N1CCN(CC1)C1CCCNC1)(F)F
• InChI: InChI=1S/C16H22F3N3/c17-16(18,19)13-3-1-4-14(11-13)21-7-9-22(10-8-21)15-5-2-6-20-12-15/h1,3-4,11,15,20H,2,5-10,12H2
• InChIKey: VCEBVQUNVRUVPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7742851
• LogD (pH = 7.4): 0.4652091
• Log P: 2.907419
• 摩尔折射率: 82.446 cm^3
• 极化性: 30.623085 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.21
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 3