4-[5-(piperidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine

• ChemBase编号: 725696
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C(C1CN(c2ncc(C(=O)N3CCCCC3)cc2)CCO1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(nc1)N1CCOC(C1)C(F)(F)F)N1CCCCC1
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-11-22(8-9-24-13)14-5-4-12(10-20-14)15(23)21-6-2-1-3-7-21/h4-5,10,13H,1-3,6-9,11H2
• InChIKey: OSGSMUCDMAFWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(piperidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-[5-(piperidine-1-carbonyl)pyridin-2-yl]-2-(trifluoromethyl)morpholine
• 别名: 4-[5-(1-piperidinylcarbonyl)-2-pyridinyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3243618
• LogD (pH = 7.4): 2.4017081
• Log P: 2.4027963
• 摩尔折射率: 83.8518 cm^3
• 极化性: 30.445814 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: 1.18
• LOG S: -2.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 3