[(6-methylpyridin-2-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 541971
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: C(c1cc(Oc2c(CNCc3nc(ccc3)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cccc(n1)CNCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O/c1-14-5-2-8-17(26-14)13-24-12-15-6-4-10-25-19(15)27-18-9-3-7-16(11-18)20(21,22)23/h2-11,24H,12-13H2,1H3
• InChIKey: JGLUCQRHFVXOMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(6-methylpyridin-2-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(6-methylpyridin-2-yl)methyl]({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• 别名: 1-(6-methyl-2-pyridinyl)-N-({2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3028712
• LogD (pH = 7.4): 3.7911196
• Log P: 4.0061584
• 摩尔折射率: 96.2021 cm^3
• 极化性: 36.394245 Å^3
• 极化表面积: 47.04 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: 1
• Log P: 3.15
• LOG S: -5.53
• 极化表面积: 47.04 Å^2
• 可自由旋转的化学键: 6