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

• ChemBase编号: 847507
• 分子式: C15H18F3N3O2
• 平均质量: 329.3175296
• 单一同位素质量: 329.13511149
• SMILES: C(C1CN(c2cc(C(=O)N3CCCC3)ccn2)CCO1)(F)(F)F
• Canonical SMILES: O=C(c1ccnc(c1)N1CCOC(C1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C15H18F3N3O2/c16-15(17,18)12-10-21(7-8-23-12)13-9-11(3-4-19-13)14(22)20-5-1-2-6-20/h3-4,9,12H,1-2,5-8,10H2
• InChIKey: JRWZMISGVQYQBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[4-(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): 1.9079612
• LogD (pH = 7.4): 1.9575545
• Log P: 1.9582275
• 摩尔折射率: 79.2508 cm^3
• 极化性: 28.63918 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: 0.31
• LOG S: -3.18
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3