2-(4-fluorophenyl)-4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase编号: 741236
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: N1(Cc2c(OCCn3cncc3)cccc2)CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1ccccc1OCCn1cncc1
• InChI: InChI=1S/C22H24FN3O2/c23-20-7-5-18(6-8-20)22-16-26(12-14-28-22)15-19-3-1-2-4-21(19)27-13-11-25-10-9-24-17-25/h1-10,17,22H,11-16H2
• InChIKey: NIGMWGBZMFKETJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-({2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-({2-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)morpholine
• 别名: 2-(4-fluorophenyl)-4-{2-[2-(1H-imidazol-1-yl)ethoxy]benzyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6525607
• LogD (pH = 7.4): 3.2331026
• Log P: 3.37234
• 摩尔折射率: 106.5781 cm^3
• 极化性: 40.951256 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.29
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7