{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine

• ChemBase编号: 424991
• 分子式: C18H15F2N3O
• 平均质量: 327.3280064
• 单一同位素质量: 327.11831856
• SMILES: c1(c(CNCc2ncccc2)cccn1)Oc1cc(c(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1F)Oc1ncccc1CNCc1ccccn1
• InChI: InChI=1S/C18H15F2N3O/c19-16-7-6-15(10-17(16)20)24-18-13(4-3-9-23-18)11-21-12-14-5-1-2-8-22-14/h1-10,21H,11-12H2
• InChIKey: VIERWKYAKPWNGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(3,4-difluorophenoxy)-3-pyridinyl]-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6082878
• LogD (pH = 7.4): 3.0787795
• Log P: 3.2823434
• 摩尔折射率: 86.0697 cm^3
• 极化性: 32.987316 Å^3
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -4.24
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6