2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

• ChemBase编号: 436971
• 分子式: C19H22F3N3O2
• 平均质量: 381.3920896
• 单一同位素质量: 381.16641162
• SMILES: C(c1cc(Oc2c(CNC(=O)C(N(C)C)CC)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CCC(C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C19H22F3N3O2/c1-4-16(25(2)3)17(26)24-12-13-7-6-10-23-18(13)27-15-9-5-8-14(11-15)19(20,21)22/h5-11,16H,4,12H2,1-3H3,(H,24,26)
• InChIKey: FYQXKYSPRYUSKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide
• 别名: 2-(dimethylamino)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.409674
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1388035
• LogD (pH = 7.4): 2.9078422
• Log P: 3.6555667
• 摩尔折射率: 96.7932 cm^3
• 极化性: 36.418472 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.77
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7