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

• ChemBase编号: 576604
• 分子式: C18H26F3N3
• 平均质量: 341.4143496
• 单一同位素质量: 341.20788251
• SMILES: C(c1cc(N2CCN(C3CN(CCC3)CC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H26F3N3/c1-2-22-8-4-7-17(14-22)24-11-9-23(10-12-24)16-6-3-5-15(13-16)18(19,20)21/h3,5-6,13,17H,2,4,7-12,14H2,1H3
• InChIKey: QYBLDNOQHXMDSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-ethylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-ethyl-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): 0.102482595
• LogD (pH = 7.4): 1.5858747
• Log P: 3.6472747
• 摩尔折射率: 92.4893 cm^3
• 极化性: 34.27922 Å^3
• 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.07
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 2