4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 360693
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: c1(c(N2CC(C(F)(F)F)OCC2)nccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cccnc1N1CCOC(C1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C15H18F3N3O2/c16-15(17,18)12-10-21(8-9-23-12)13-11(4-3-5-19-13)14(22)20-6-1-2-7-20/h3-5,12H,1-2,6-10H2
• InChIKey: ZHAMNCZWHFIBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-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): 1.8289416
• LogD (pH = 7.4): 1.956314
• Log P: 1.9582275
• 摩尔折射率: 79.2508 cm^3
• 极化性: 28.64051 Å^3
• 极化表面积: 45.67 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: 0.12
• LOG S: -3.01
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3