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

• ChemBase编号: 541385
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: N1(C(=O)Cc2c(C)cccc2)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)Cc1ccccc1C
• InChI: InChI=1S/C17H18N2O/c1-13-5-2-3-6-14(13)9-17(20)19-11-16(12-19)15-7-4-8-18-10-15/h2-8,10,16H,9,11-12H2,1H3
• InChIKey: ARINYABOLYMQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methylphenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-methylphenyl)-1-[3-(pyridin-3-yl)azetidin-1-yl]ethanone
• 别名: 3-{1-[(2-methylphenyl)acetyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9640923
• LogD (pH = 7.4): 2.0475109
• Log P: 2.0487149
• 摩尔折射率: 79.2733 cm^3
• 极化性: 30.480505 Å^3
• 极化表面积: 33.2 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: 2
• 质子供体: 0
• Log P: 1.94
• LOG S: -1.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3