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

• ChemBase编号: 425443
• 分子式: C14H16F3NO2
• 平均质量: 287.2775496
• 单一同位素质量: 287.11331342
• SMILES: C(c1cc(OC2CCN(C(=O)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO2/c1-10(19)18-7-5-12(6-8-18)20-13-4-2-3-11(9-13)14(15,16)17/h2-4,9,12H,5-8H2,1H3
• InChIKey: SYPHAADODHOACV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 1-acetyl-4-[3-(trifluoromethyl)phenoxy]piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.84

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9471234
• LogD (pH = 7.4): 1.9471235
• Log P: 1.9471235
• 摩尔折射率: 68.2172 cm^3
• 极化性: 25.521202 Å^3
• 极化表面积: 29.54 Å^2