1-[2-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol

• ChemBase编号: 597886
• 分子式: C22H29FN2O4
• 平均质量: 404.4750632
• 单一同位素质量: 404.21113564
• SMILES: c1(OCC(CN2CCOCC2)O)c(CNCc2ccc(F)cc2)cccc1OC
• Canonical SMILES: COc1cccc(c1OCC(CN1CCOCC1)O)CNCc1ccc(cc1)F
• InChI: InChI=1S/C22H29FN2O4/c1-27-21-4-2-3-18(14-24-13-17-5-7-19(23)8-6-17)22(21)29-16-20(26)15-25-9-11-28-12-10-25/h2-8,20,24,26H,9-16H2,1H3
• InChIKey: WQEPHWZSFMLQOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(4-fluorophenyl)methyl]amino}methyl)-6-methoxyphenoxy]-3-(morpholin-4-yl)propan-2-ol
• 别名: 1-(2-{[(4-fluorobenzyl)amino]methyl}-6-methoxyphenoxy)-3-(4-morpholinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0786
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3961514
• LogD (pH = 7.4): 1.3213818
• Log P: 2.2532363
• 摩尔折射率: 110.1175 cm^3
• 极化性: 42.985683 Å^3
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.73
• LOG S: -1.32
• 极化表面积: 63.19 Å^2
• 可自由旋转的化学键: 9