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

• ChemBase编号: 357686
• 分子式: C23H25F4N3O
• 平均质量: 435.4577128
• 单一同位素质量: 435.19337532
• SMILES: N1(C(=O)c2cc(F)ccc2)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)C(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H25F4N3O/c24-19-6-1-4-17(14-19)22(31)30-9-3-8-21(16-30)29-12-10-28(11-13-29)20-7-2-5-18(15-20)23(25,26)27/h1-2,4-7,14-15,21H,3,8-13,16H2
• InChIKey: VMUMYXWLUSORAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-[1-(3-fluorobenzoyl)piperidin-3-yl]-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-[1-(3-fluorobenzoyl)-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): 2.5750833
• LogD (pH = 7.4): 4.189648
• Log P: 4.5142374
• 摩尔折射率: 112.8988 cm^3
• 极化性: 41.26255 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: 4.07
• LOG S: -5.71
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3