2-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 397756
• 分子式: C18H19F3N2O
• 平均质量: 336.3514696
• 单一同位素质量: 336.1449479
• SMILES: C(c1cc(OC2CCN(Cc3ncccc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)Cc1ccccn1)(F)F
• InChI: InChI=1S/C18H19F3N2O/c19-18(20,21)14-4-3-6-17(12-14)24-16-7-10-23(11-8-16)13-15-5-1-2-9-22-15/h1-6,9,12,16H,7-8,10-11,13H2
• InChIKey: RSFMJQAOUXCDTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-({4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}methyl)pyridine
• 别名: 2-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}methyl)pyridine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -2.34
• 极化表面积: 25.36 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6430348
• LogD (pH = 7.4): 3.1101084
• Log P: 3.3085017
• 摩尔折射率: 85.8795 cm^3
• 极化性: 32.53251 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5