4-{1-[(2,4-difluorophenyl)methyl]azetidin-3-yl}morpholine

• ChemBase编号: 364136
• 分子式: C14H18F2N2O
• 平均质量: 268.3023264
• 单一同位素质量: 268.13871965
• SMILES: N1(CC(N2CCOCC2)C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CC(C1)N1CCOCC1
• InChI: InChI=1S/C14H18F2N2O/c15-12-2-1-11(14(16)7-12)8-17-9-13(10-17)18-3-5-19-6-4-18/h1-2,7,13H,3-6,8-10H2
• InChIKey: WZVUPLZLVDRVCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8352068
• LogD (pH = 7.4): 1.8353035
• Log P: 1.8884326
• 摩尔折射率: 69.8283 cm^3
• 极化性: 26.703888 Å^3
• 极化表面积: 15.71 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: 0.34
• LOG S: -0.44
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3