2-(dimethylamino)-2-(3-fluorophenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 684705
• 分子式: C18H20FN3O
• 平均质量: 313.3693032
• 单一同位素质量: 313.1590405
• SMILES: N1(C(=O)C(c2cc(F)ccc2)N(C)C)CC(C1)c1cnccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CC(C1)c1cccnc1)N(C)C
• InChI: InChI=1S/C18H20FN3O/c1-21(2)17(13-5-3-7-16(19)9-13)18(23)22-11-15(12-22)14-6-4-8-20-10-14/h3-10,15,17H,11-12H2,1-2H3
• InChIKey: RYVVJDNZINOANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 1-(3-fluorophenyl)-N,N-dimethyl-2-oxo-2-[3-(3-pyridinyl)-1-azetidinyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.122172296
• LogD (pH = 7.4): 1.5375916
• Log P: 1.6715835
• 摩尔折射率: 87.5135 cm^3
• 极化性: 33.566093 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -1.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4