[(3,4-difluorophenyl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 349695
• 分子式: C17H19F2N3O
• 平均质量: 319.3490664
• 单一同位素质量: 319.14961868
• SMILES: c1(N2CCOCC2)c(CNCc2cc(c(cc2)F)F)cccn1
• Canonical SMILES: Fc1ccc(cc1F)CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C17H19F2N3O/c18-15-4-3-13(10-16(15)19)11-20-12-14-2-1-5-21-17(14)22-6-8-23-9-7-22/h1-5,10,20H,6-9,11-12H2
• InChIKey: SWAWWQKYRJCYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-difluorophenyl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: [(3,4-difluorophenyl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: (3,4-difluorobenzyl){[2-(4-morpholinyl)-3-pyridinyl]methyl}amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31805182
• LogD (pH = 7.4): 2.0895793
• Log P: 2.8078
• 摩尔折射率: 86.0111 cm^3
• 极化性: 32.043823 Å^3
• 极化表面积: 37.39 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: 1
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 37.39 Å^2
• 可自由旋转的化学键: 5