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

• ChemBase编号: 473788
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: C(C1CN(c2cc(C(=O)N3CCOCC3)ccn2)CCO1)(F)(F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCOC(C1)C(F)(F)F)N1CCOCC1
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)12-10-21(5-8-24-12)13-9-11(1-2-19-13)14(22)20-3-6-23-7-4-20/h1-2,9,12H,3-8,10H2
• InChIKey: XYWHJRUCJDDFBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(morpholine-4-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(morpholine-4-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(morpholin-4-ylcarbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2845644
• LogD (pH = 7.4): 1.3332694
• Log P: 1.3339297
• 摩尔折射率: 80.7843 cm^3
• 极化性: 29.415255 Å^3
• 极化表面积: 54.9 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: -0.67
• LOG S: -2.46
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 3