methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate

• ChemBase编号: 850226
• 分子式: C20H22FNO3
• 平均质量: 343.3919832
• 单一同位素质量: 343.15837179
• SMILES: N1(CC(OCC1)Cc1cc(F)ccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H22FNO3/c1-24-20(23)17-7-5-15(6-8-17)13-22-9-10-25-19(14-22)12-16-3-2-4-18(21)11-16/h2-8,11,19H,9-10,12-14H2,1H3
• InChIKey: VMWZOPMLBXYFKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({2-[(3-fluorophenyl)methyl]morpholin-4-yl}methyl)benzoate
• 别名: methyl 4-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}benzoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.521812
• LogD (pH = 7.4): 3.800911
• Log P: 3.9152224
• 摩尔折射率: 94.9547 cm^3
• 极化性: 36.455856 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 4.09
• LOG S: -3.73
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5