2-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]azetidin-3-yl}pyridine

• ChemBase编号: 568562
• 分子式: C16H16ClFN2
• 平均质量: 290.7630432
• 单一同位素质量: 290.09860442
• SMILES: c1(c(c(ccc1F)C)Cl)CN1CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc(c(c1CN1CC(C1)c1ccccn1)Cl)C
• InChI: InChI=1S/C16H16ClFN2/c1-11-5-6-14(18)13(16(11)17)10-20-8-12(9-20)15-4-2-3-7-19-15/h2-7,12H,8-10H2,1H3
• InChIKey: OAKRQXOLPJCOAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 2-{1-[(2-chloro-6-fluoro-3-methylphenyl)methyl]azetidin-3-yl}pyridine
• 别名: 2-[1-(2-chloro-6-fluoro-3-methylbenzyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.61816
• LogD (pH = 7.4): 3.7124698
• Log P: 3.780888
• 摩尔折射率: 79.3839 cm^3
• 极化性: 30.396658 Å^3
• 极化表面积: 16.13 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: 2.44
• LOG S: -1.1
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 3