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

• ChemBase编号: 369457
• 分子式: C17H18N2O2
• 平均质量: 282.33702
• 单一同位素质量: 282.13682783
• SMILES: N1(C(=O)Cc2cnccc2)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C17H18N2O2/c1-13-4-2-6-15(8-13)21-16-11-19(12-16)17(20)9-14-5-3-7-18-10-14/h2-8,10,16H,9,11-12H2,1H3
• InChIKey: IGYFCNOFBGZTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9984103
• LogD (pH = 7.4): 2.0782974
• Log P: 2.0794444
• 摩尔折射率: 80.1189 cm^3
• 极化性: 31.148504 Å^3
• 极化表面积: 42.43 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: 1.69
• LOG S: -1.4
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4