4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 477561
• 分子式: C16H22F3N3O
• 平均质量: 329.3605896
• 单一同位素质量: 329.171497
• SMILES: C(C1CN(C2CCN(Cc3cnccc3)CC2)CCO1)(F)(F)F
• Canonical SMILES: FC(C1OCCN(C1)C1CCN(CC1)Cc1cccnc1)(F)F
• InChI: InChI=1S/C16H22F3N3O/c17-16(18,19)15-12-22(8-9-23-15)14-3-6-21(7-4-14)11-13-2-1-5-20-10-13/h1-2,5,10,14-15H,3-4,6-9,11-12H2
• InChIKey: KBPYDXHJMMOQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-2-(trifluoromethyl)morpholine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -0.41
• 极化表面积: 28.6 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5078835
• LogD (pH = 7.4): 0.37856314
• Log P: 1.5201391
• 摩尔折射率: 82.0897 cm^3
• 极化性: 31.196625 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4