2-(4-chlorophenyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine

• ChemBase编号: 696391
• 分子式: C17H17ClF3N3O
• 平均质量: 371.7845896
• 单一同位素质量: 371.10122452
• SMILES: c1(N2CC(c3ccc(cc3)Cl)OCC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)C1OCCN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H17ClF3N3O/c18-13-3-1-12(2-4-13)15-11-24(9-10-25-15)16-22-8-6-14(23-16)5-7-17(19,20)21/h1-4,6,8,15H,5,7,9-11H2
• InChIKey: WHESUDJEIOQWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine
• IUPAC传统名: 2-(4-chlorophenyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine
• 别名: 2-(4-chlorophenyl)-4-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4639053
• LogD (pH = 7.4): 4.4728703
• Log P: 4.4729857
• 摩尔折射率: 89.8617 cm^3
• 极化性: 33.24348 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: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -5.51
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5