{[4-(difluoromethoxy)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 422076
• 分子式: C18H21F2N3O2
• 平均质量: 349.3750464
• 单一同位素质量: 349.16018337
• SMILES: c1(N2CCOCC2)c(CNCc2ccc(OC(F)F)cc2)cccn1
• Canonical SMILES: FC(Oc1ccc(cc1)CNCc1cccnc1N1CCOCC1)F
• InChI: InChI=1S/C18H21F2N3O2/c19-18(20)25-16-5-3-14(4-6-16)12-21-13-15-2-1-7-22-17(15)23-8-10-24-11-9-23/h1-7,18,21H,8-13H2
• InChIKey: GMZGBLLSNPTAIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(difluoromethoxy)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• IUPAC传统名: {[4-(difluoromethoxy)phenyl]methyl}({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine
• 别名: 1-[4-(difluoromethoxy)phenyl]-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}methanamine

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.27
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.5773853
• LogD (pH = 7.4): 2.3291798
• Log P: 3.2914832
• 摩尔折射率: 92.0504 cm^3
• 极化性: 34.65646 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5