1-(piperidin-1-yl)-2-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 447142
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: C(c1cc(CN2CCN(CC(=O)N3CCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)17-6-4-5-16(13-17)14-23-9-11-24(12-10-23)15-18(26)25-7-2-1-3-8-25/h4-6,13H,1-3,7-12,14-15H2
• InChIKey: RMSPVFLVJGQPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-1-yl)-2-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(piperidin-1-yl)-2-(4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-1-yl)ethanone
• 别名: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[3-(trifluoromethyl)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1388812
• LogD (pH = 7.4): 2.4742937
• Log P: 2.6083696
• 摩尔折射率: 96.4667 cm^3
• 极化性: 36.228245 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5