4-(6-methyl-2-phenylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 792353
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: n1c(N2CC(C(F)(F)F)OCC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O/c1-11-9-14(21-15(20-11)12-5-3-2-4-6-12)22-7-8-23-13(10-22)16(17,18)19/h2-6,9,13H,7-8,10H2,1H3
• InChIKey: NUHWAXDCFXRECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine
• 别名: 4-(6-methyl-2-phenylpyrimidin-4-yl)-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4185297
• LogD (pH = 7.4): 4.1195955
• Log P: 4.142899
• 摩尔折射率: 91.6618 cm^3
• 极化性: 30.10262 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.95
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3