3-chloro-N-(morpholin-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 320158
• 分子式: C11H13ClF3N3O
• 平均质量: 295.6886296
• 单一同位素质量: 295.06992439
• SMILES: C(c1cc(c(nc1)NCC1OCCNC1)Cl)(F)(F)F
• Canonical SMILES: Clc1cc(cnc1NCC1CNCCO1)C(F)(F)F
• InChI: InChI=1S/C11H13ClF3N3O/c12-9-3-7(11(13,14)15)4-17-10(9)18-6-8-5-16-1-2-19-8/h3-4,8,16H,1-2,5-6H2,(H,17,18)
• InChIKey: DOBKBEWOHSIESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-(morpholin-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: 3-chloro-N-(morpholin-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
• 别名: 3-chloro-N-(2-morpholinylmethyl)-5-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.45771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.89040565
• LogD (pH = 7.4): 0.83368087
• Log P: 1.7815654
• 摩尔折射率: 66.656 cm^3
• 极化性: 24.467808 Å^3
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -2.5
• 极化表面积: 46.18 Å^2
• 可自由旋转的化学键: 4