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

• ChemBase编号: 381802
• 分子式: C20H24F3N3O
• 平均质量: 379.4192696
• 单一同位素质量: 379.18714706
• SMILES: C(c1cc(CC2OCCN(Cc3nc(ncc3)C(C)C)C2)ccc1)(F)(F)F
• Canonical SMILES: CC(c1nccc(n1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C20H24F3N3O/c1-14(2)19-24-7-6-17(25-19)12-26-8-9-27-18(13-26)11-15-4-3-5-16(10-15)20(21,22)23/h3-7,10,14,18H,8-9,11-13H2,1-2H3
• InChIKey: AGEJJTLGKRQSFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.122868
• LogD (pH = 7.4): 4.4711623
• Log P: 4.478029
• 摩尔折射率: 98.6546 cm^3
• 极化性: 37.037247 Å^3
• 极化表面积: 38.25 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: 2.49
• LOG S: -3.08
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6