1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 513357
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: C(=O)(N1CC(N2CCN(c3ccc(cc3)F)CC2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c24-19-8-10-20(11-9-19)25-13-15-26(16-14-25)21-7-4-12-27(17-21)23(29)22(28)18-5-2-1-3-6-18/h1-3,5-6,8-11,21H,4,7,12-17H2
• InChIKey: IRQJJAZSGOSZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{3-[4-(4-fluorophenyl)-1-piperazinyl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.246455
• LogD (pH = 7.4): 3.4124804
• Log P: 3.4960477
• 摩尔折射率: 111.8666 cm^3
• 极化性: 42.300415 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.68
• LOG S: -3.56
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4