1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 434642
• 分子式: C20H22FN3O3
• 平均质量: 371.4053832
• 单一同位素质量: 371.1645198
• SMILES: N1(C(=O)C(N2CCOCC2)c2cnccc2)CC(C1)Oc1c(F)cccc1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CC(C1)Oc1ccccc1F
• InChI: InChI=1S/C20H22FN3O3/c21-17-5-1-2-6-18(17)27-16-13-24(14-16)20(25)19(15-4-3-7-22-12-15)23-8-10-26-11-9-23/h1-7,12,16,19H,8-11,13-14H2
• InChIKey: MVLQKEUZGZDIDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(2-fluorophenoxy)azetidin-1-yl]-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 4-[2-[3-(2-fluorophenoxy)-1-azetidinyl]-2-oxo-1-(3-pyridinyl)ethyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.354994
• LogD (pH = 7.4): 1.4819384
• Log P: 1.4838125
• 摩尔折射率: 97.4336 cm^3
• 极化性: 37.93075 Å^3
• 极化表面积: 54.9 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -1.55
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5