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

• ChemBase编号: 394913
• 分子式: C23H28F3N3
• 平均质量: 403.4837296
• 单一同位素质量: 403.22353257
• SMILES: C(c1c(CN2CC(N3CCN(CC3)c3ccccc3)CCC2)cccc1)(F)(F)F
• Canonical SMILES: FC(c1ccccc1CN1CCCC(C1)N1CCN(CC1)c1ccccc1)(F)F
• InChI: InChI=1S/C23H28F3N3/c24-23(25,26)22-11-5-4-7-19(22)17-27-12-6-10-21(18-27)29-15-13-28(14-16-29)20-8-2-1-3-9-20/h1-5,7-9,11,21H,6,10,12-18H2
• InChIKey: AYORWNBJHCSFHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-phenyl-4-(1-{[2-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)piperazine
• 别名: 1-phenyl-4-{1-[2-(trifluoromethyl)benzyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9439018
• LogD (pH = 7.4): 3.7262895
• Log P: 5.01494
• 摩尔折射率: 112.3533 cm^3
• 极化性: 41.981895 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.79
• LOG S: -4.09
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4