2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 729787
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: C(=O)(N1CCN(CC(=O)N2CCCCC2)CC1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CC(=O)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C19H25F2N3O2/c20-16-5-4-15(17(21)13-16)12-18(25)24-10-8-22(9-11-24)14-19(26)23-6-2-1-3-7-23/h4-5,13H,1-3,6-12,14H2
• InChIKey: YLVWCNAYSQOUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-(2,4-difluorophenyl)acetyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[(2,4-difluorophenyl)acetyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8921565
• LogD (pH = 7.4): 1.3424808
• Log P: 1.352686
• 摩尔折射率: 95.3063 cm^3
• 极化性: 36.151382 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: 2.46
• LOG S: -3.96
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4