2-(1-{[3-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 512656
• 分子式: C16H16F2N2O
• 平均质量: 290.3078464
• 单一同位素质量: 290.12306958
• SMILES: N1(CC(C1)c1ncccc1)Cc1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)CN1CC(C1)c1ccccn1)F
• InChI: InChI=1S/C16H16F2N2O/c17-16(18)21-14-5-3-4-12(8-14)9-20-10-13(11-20)15-6-1-2-7-19-15/h1-8,13,16H,9-11H2
• InChIKey: APOCYVTYSWGHBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{[3-(difluoromethoxy)phenyl]methyl}azetidin-3-yl)pyridine
• 别名: 2-{1-[3-(difluoromethoxy)benzyl]-3-azetidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1237218
• LogD (pH = 7.4): 2.825305
• Log P: 3.289807
• 摩尔折射率: 75.7936 cm^3
• 极化性: 29.035158 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.61
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5