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

• ChemBase编号: 533427
• 分子式: C19H19F3N2O2
• 平均质量: 364.3615696
• 单一同位素质量: 364.13986252
• SMILES: C(c1cc(OC2CCN(C(=O)Cc3cnccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(N1CCC(CC1)Oc1cccc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C19H19F3N2O2/c20-19(21,22)15-4-1-5-17(12-15)26-16-6-9-24(10-7-16)18(25)11-14-3-2-8-23-13-14/h1-5,8,12-13,16H,6-7,9-11H2
• InChIKey: QVDBNOPBXMOADR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethanone
• 别名: 3-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4827569
• LogD (pH = 7.4): 2.562644
• Log P: 2.5637908
• 摩尔折射率: 90.7822 cm^3
• 极化性: 34.129036 Å^3
• 极化表面积: 42.43 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: 3.2
• LOG S: -3.29
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5