[(4-fluoro-2-methoxyphenyl)methyl]({[2-(morpholin-4-yl)pyridin-3-yl]methyl})amine

• ChemBase编号: 375808
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: c1(N2CCOCC2)c(CNCc2c(cc(cc2)F)OC)cccn1
• Canonical SMILES: COc1cc(F)ccc1CNCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H22FN3O2/c1-23-17-11-16(19)5-4-14(17)12-20-13-15-3-2-6-21-18(15)22-7-9-24-10-8-22/h2-6,11,20H,7-10,12-13H2,1H3
• InChIKey: RHLRTBYAWGRSCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28432885
• LogD (pH = 7.4): 2.0172198
• Log P: 2.507427
• 摩尔折射率: 92.2579 cm^3
• 极化性: 34.876877 Å^3
• 极化表面积: 46.62 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: 1.74
• LOG S: -3.05
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5