4-[(2-ethylpyrimidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine

• ChemBase编号: 452720
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(Cc2cnc(nc2)CC)CC(OCC1)Cc1cc(F)ccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O/c1-2-18-20-10-15(11-21-18)12-22-6-7-23-17(13-22)9-14-4-3-5-16(19)8-14/h3-5,8,10-11,17H,2,6-7,9,12-13H2,1H3
• InChIKey: MHKHXRZKPOUJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-ethylpyrimidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• IUPAC传统名: 4-[(2-ethylpyrimidin-5-yl)methyl]-2-[(3-fluorophenyl)methyl]morpholine
• 别名: 4-[(2-ethyl-5-pyrimidinyl)methyl]-2-(3-fluorobenzyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2698734
• LogD (pH = 7.4): 3.0241578
• Log P: 3.0509036
• 摩尔折射率: 88.845 cm^3
• 极化性: 33.85071 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.08
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 4