dimethyl[3-({5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl}oxy)propyl]amine

• ChemBase编号: 315148
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: C(c1ncc(c2cnc(cc2)OCCCN(C)C)cc1)(F)(F)F
• Canonical SMILES: CN(CCCOc1ccc(cn1)c1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O/c1-22(2)8-3-9-23-15-7-5-13(11-21-15)12-4-6-14(20-10-12)16(17,18)19/h4-7,10-11H,3,8-9H2,1-2H3
• InChIKey: JJKILDDYPKZJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[3-({5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl}oxy)propyl]amine
• IUPAC传统名: dimethyl[3-({5-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-yl}oxy)propyl]amine
• 别名: N,N-dimethyl-3-{[6'-(trifluoromethyl)-3,3'-bipyridin-6-yl]oxy}propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.34567475
• LogD (pH = 7.4): 1.1112803
• Log P: 2.9642158
• 摩尔折射率: 82.1433 cm^3
• 极化性: 31.857376 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.28
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 7