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

• ChemBase编号: 758723
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: c1(c(cc(cc1F)OC)F)CN1CC(C1)c1ccncc1
• Canonical SMILES: COc1cc(F)c(c(c1)F)CN1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H16F2N2O/c1-21-13-6-15(17)14(16(18)7-13)10-20-8-12(9-20)11-2-4-19-5-3-11/h2-7,12H,8-10H2,1H3
• InChIKey: NBACPJHWDLQKCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(2,6-difluoro-4-methoxyphenyl)methyl]azetidin-3-yl}pyridine
• IUPAC传统名: 4-{1-[(2,6-difluoro-4-methoxyphenyl)methyl]azetidin-3-yl}pyridine
• 别名: 4-[1-(2,6-difluoro-4-methoxybenzyl)-3-azetidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3186387
• LogD (pH = 7.4): 2.2835386
• Log P: 2.326265
• 摩尔折射率: 76.7476 cm^3
• 极化性: 28.967047 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: 1.93
• LOG S: -0.66
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4