4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyridine

• ChemBase编号: 736585
• 分子式: C17H20N2O
• 平均质量: 268.3535
• 单一同位素质量: 268.15756327
• SMILES: N1(CC(Oc2c(cccc2C)C)C1)Cc1ccncc1
• Canonical SMILES: Cc1cccc(c1OC1CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C17H20N2O/c1-13-4-3-5-14(2)17(13)20-16-11-19(12-16)10-15-6-8-18-9-7-15/h3-9,16H,10-12H2,1-2H3
• InChIKey: KTOPEBIYKJKBHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyridine
• IUPAC传统名: 4-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]methyl}pyridine
• 别名: 4-{[3-(2,6-dimethylphenoxy)-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): 2.3632174
• LogD (pH = 7.4): 3.220452
• Log P: 3.2561047
• 摩尔折射率: 80.7796 cm^3
• 极化性: 31.412088 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: 2.53
• LOG S: -1.01
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4