1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)benzoyl]piperazine

• ChemBase编号: 627709
• 分子式: C18H24F3N3O
• 平均质量: 355.3978696
• 单一同位素质量: 355.18714706
• SMILES: C(=O)(N1CCN(C2CCN(CC2)C)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O/c1-22-7-5-16(6-8-22)23-9-11-24(12-10-23)17(25)14-3-2-4-15(13-14)18(19,20)21/h2-4,13,16H,5-12H2,1H3
• InChIKey: JRROSIZDNGBBSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)benzoyl]piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)benzoyl]piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.800858
• LogD (pH = 7.4): 0.30196404
• Log P: 2.0230124
• 摩尔折射率: 92.4047 cm^3
• 极化性: 34.19987 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3