4-(aminomethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 608019
• 分子式: C21H18F3N3O2
• 平均质量: 401.3817296
• 单一同位素质量: 401.13511149
• SMILES: C(c1cc(Oc2c(CNC(=O)c3ccc(cc3)CN)cccn2)ccc1)(F)(F)F
• Canonical SMILES: NCc1ccc(cc1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H18F3N3O2/c22-21(23,24)17-4-1-5-18(11-17)29-20-16(3-2-10-26-20)13-27-19(28)15-8-6-14(12-25)7-9-15/h1-11H,12-13,25H2,(H,27,28)
• InChIKey: XLDIJBFQGFREMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(aminomethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 4-(aminomethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide
• 别名: 4-(aminomethyl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.763298
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6776336
• LogD (pH = 7.4): 1.7077869
• Log P: 3.6527245
• 摩尔折射率: 103.4902 cm^3
• 极化性: 38.397808 Å^3
• 极化表面积: 77.24 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: 2
• Log P: 1.98
• LOG S: -3.82
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6