2-(4-fluorophenyl)-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}morpholine

• ChemBase编号: 447999
• 分子式: C23H23FN2O2
• 平均质量: 378.4393232
• 单一同位素质量: 378.17435621
• SMILES: N1(CC(c2ccc(cc2)F)OCC1)Cc1cc(OCc2ncccc2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C23H23FN2O2/c24-20-9-7-19(8-10-20)23-16-26(12-13-27-23)15-18-4-3-6-22(14-18)28-17-21-5-1-2-11-25-21/h1-11,14,23H,12-13,15-17H2
• InChIKey: ZHQTXYBZBKXNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}morpholine
• IUPAC传统名: 2-(4-fluorophenyl)-4-{[3-(pyridin-2-ylmethoxy)phenyl]methyl}morpholine
• 别名: 2-(4-fluorophenyl)-4-[3-(pyridin-2-ylmethoxy)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.677877
• LogD (pH = 7.4): 3.9453135
• Log P: 4.0536857
• 摩尔折射率: 106.5711 cm^3
• 极化性: 41.468945 Å^3
• 极化表面积: 34.59 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: 3.3
• LOG S: -2.47
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 6