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

• ChemBase编号: 344147
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: N1(c2cc(C(F)(F)F)ccn2)CC(N2CCOCC2)CCC1
• Canonical SMILES: FC(c1ccnc(c1)N1CCCC(C1)N1CCOCC1)(F)F
• InChI: InChI=1S/C15H20F3N3O/c16-15(17,18)12-3-4-19-14(10-12)21-5-1-2-13(11-21)20-6-8-22-9-7-20/h3-4,10,13H,1-2,5-9,11H2
• InChIKey: GYFDQEFTLUUYAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.96848714
• LogD (pH = 7.4): 2.4409542
• Log P: 2.6016319
• 摩尔折射率: 78.9217 cm^3
• 极化性: 29.007118 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.35
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 3