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

• ChemBase编号: 424800
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: N1(C(CN2CCOCC2)CCCC1)Cc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCCCC1CN1CCOCC1)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c19-18(20,21)25-17-6-4-15(5-7-17)13-23-8-2-1-3-16(23)14-22-9-11-24-12-10-22/h4-7,16H,1-3,8-14H2
• InChIKey: HVRKDQWBDFMKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8550062
• LogD (pH = 7.4): 2.507938
• Log P: 4.056031
• 摩尔折射率: 86.5768 cm^3
• 极化性: 34.59385 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.46
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6