1-(4-fluorophenyl)-4-{1-[2-(trifluoromethyl)benzoyl]piperidin-3-yl}piperazine

• ChemBase编号: 539328
• 分子式: C23H25F4N3O
• 平均质量: 435.4577128
• 单一同位素质量: 435.19337532
• SMILES: C(=O)(N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H25F4N3O/c24-17-7-9-18(10-8-17)28-12-14-29(15-13-28)19-4-3-11-30(16-19)22(31)20-5-1-2-6-21(20)23(25,26)27/h1-2,5-10,19H,3-4,11-16H2
• InChIKey: AEGAWARRMNYHHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.628834
• LogD (pH = 7.4): 4.2181363
• Log P: 4.5142374
• 摩尔折射率: 112.8988 cm^3
• 极化性: 41.263493 Å^3
• 极化表面积: 26.79 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: 3.85
• LOG S: -5.03
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3