4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 749874
• 分子式: C16H21F3N4O2
• 平均质量: 358.3587496
• 单一同位素质量: 358.16166059
• SMILES: C(=O)(c1c(nc(nc1)N1CCCCC1)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc(nc1C)N1CCCCC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C16H21F3N4O2/c1-11-12(9-20-15(21-11)22-5-3-2-4-6-22)14(24)23-7-8-25-13(10-23)16(17,18)19/h9,13H,2-8,10H2,1H3
• InChIKey: SHQMMAGABXSCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-methyl-2-(piperidin-1-yl)pyrimidine-5-carbonyl]-2-(trifluoromethyl)morpholine
• 别名: 4-[(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9118316
• LogD (pH = 7.4): 1.9126465
• Log P: 1.9126569
• 摩尔折射率: 86.897 cm^3
• 极化性: 31.382683 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 1.86
• LOG S: -3.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3