4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase编号: 609964
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: C(c1cc(CC2OCCN(Cc3cnc(nc3)CCOC)C2)ccc1)(F)(F)F
• Canonical SMILES: COCCc1ncc(cn1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c1-27-7-5-19-24-11-16(12-25-19)13-26-6-8-28-18(14-26)10-15-3-2-4-17(9-15)20(21,22)23/h2-4,9,11-12,18H,5-8,10,13-14H2,1H3
• InChIKey: MPBKWHKNWOUQGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[2-(2-methoxyethyl)pyrimidin-5-yl]methyl}-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• 别名: 4-{[2-(2-methoxyethyl)-5-pyrimidinyl]methyl}-2-[3-(trifluoromethyl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2733645
• LogD (pH = 7.4): 3.064751
• Log P: 3.0944974
• 摩尔折射率: 101.1282 cm^3
• 极化性: 37.778893 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.77
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6