(4-methylpentan-2-yl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

• ChemBase编号: 760964
• 分子式: C19H23F3N2O
• 平均质量: 352.3939296
• 单一同位素质量: 352.17624803
• SMILES: C(c1cc(Oc2c(CNC(CC(C)C)C)cccn2)ccc1)(F)(F)F
• Canonical SMILES: CC(CC(NCc1cccnc1Oc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C19H23F3N2O/c1-13(2)10-14(3)24-12-15-6-5-9-23-18(15)25-17-8-4-7-16(11-17)19(20,21)22/h4-9,11,13-14,24H,10,12H2,1-3H3
• InChIKey: IKVKYYDGUDIFOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methylpentan-2-yl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• IUPAC传统名: (4-methylpentan-2-yl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine
• 别名: (1,3-dimethylbutyl)({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1906953
• LogD (pH = 7.4): 3.480592
• Log P: 5.3140087
• 摩尔折射率: 92.5181 cm^3
• 极化性: 35.128563 Å^3
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -4.15
• 极化表面积: 34.15 Å^2
• 可自由旋转的化学键: 7