3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyridine

• ChemBase编号: 317399
• 分子式: C16H18N2O
• 平均质量: 254.32692
• 单一同位素质量: 254.14191321
• SMILES: N1(CC(C1)Oc1cc(ccc1)C)Cc1cnccc1
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H18N2O/c1-13-4-2-6-15(8-13)19-16-11-18(12-16)10-14-5-3-7-17-9-14/h2-9,16H,10-12H2,1H3
• InChIKey: DQBFAOQWTCZRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(3-methylphenoxy)azetidin-1-yl]methyl}pyridine
• 别名: 3-{[3-(3-methylphenoxy)-1-azetidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8725257
• LogD (pH = 7.4): 2.7088993
• Log P: 2.7426832
• 摩尔折射率: 75.7384 cm^3
• 极化性: 29.644342 Å^3
• 极化表面积: 25.36 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: 2.07
• LOG S: -0.51
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4