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

• ChemBase编号: 692738
• 分子式: C18H25F3N2O
• 平均质量: 342.3991096
• 单一同位素质量: 342.19189809
• SMILES: C(c1cc(CN2C(CN3CCOCC3)CCCC2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CN1CCCCC1CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O/c19-18(20,21)16-5-3-4-15(12-16)13-23-7-2-1-6-17(23)14-22-8-10-24-11-9-22/h3-5,12,17H,1-2,6-11,13-14H2
• InChIKey: ODFYQYWKILKNHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-yl)methyl]morpholine
• 别名: 4-({1-[3-(trifluoromethyl)benzyl]piperidin-2-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.75511026
• LogD (pH = 7.4): 2.5560386
• Log P: 3.5027683
• 摩尔折射率: 89.4802 cm^3
• 极化性: 33.849773 Å^3
• 极化表面积: 15.71 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: 2.73
• LOG S: -3.02
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5