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

• ChemBase编号: 635187
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: C(c1cc(OC2CCN(c3ncncc3)CC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)OC1CCN(CC1)c1ccncn1)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)12-2-1-3-14(10-12)23-13-5-8-22(9-6-13)15-4-7-20-11-21-15/h1-4,7,10-11,13H,5-6,8-9H2
• InChIKey: AMICQISEGCNJRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0895083
• LogD (pH = 7.4): 3.2791934
• Log P: 3.2822964
• 摩尔折射率: 81.4223 cm^3
• 极化性: 29.515436 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.64
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4