1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 345322
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: N1(C(=O)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-14(25)24-7-3-6-17(13-24)23-10-8-22(9-11-23)16-5-2-4-15(12-16)18(19,20)21/h2,4-5,12,17H,3,6-11,13H2,1H3
• InChIKey: JOXZZINFVHGYDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethanone
• 别名: 1-(1-acetyl-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): 0.32503802
• LogD (pH = 7.4): 2.033591
• Log P: 2.5173612
• 摩尔折射率: 92.0119 cm^3
• 极化性: 34.042717 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.81
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2