4-{3-[3-(2-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}morpholine

• ChemBase编号: 508255
• 分子式: C18H27FN2O2
• 平均质量: 322.4175832
• 单一同位素质量: 322.20565633
• SMILES: N1(CC(CN2CCOCC2)(C)C)CC(Oc2c(F)cccc2)C1
• Canonical SMILES: Fc1ccccc1OC1CN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C18H27FN2O2/c1-18(2,13-20-7-9-22-10-8-20)14-21-11-15(12-21)23-17-6-4-3-5-16(17)19/h3-6,15H,7-14H2,1-2H3
• InChIKey: HIBNFPJJTKYBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[3-(2-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}morpholine
• IUPAC传统名: 4-{3-[3-(2-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}morpholine
• 别名: 4-{3-[3-(2-fluorophenoxy)azetidin-1-yl]-2,2-dimethylpropyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.23074636
• LogD (pH = 7.4): 2.1230674
• Log P: 2.696942
• 摩尔折射率: 89.1762 cm^3
• 极化性: 35.045963 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: 2.28
• LOG S: -2.49
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6